X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
Temperature 291.0
Details 0.1M Tris HCL pH 8.5 25% PEG 550 MME

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 130.67 α = 90
b = 75.78 β = 90
c = 79.82 γ = 90
Symmetry
Space Group P 21 21 2

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
PIXEL PSI PILATUS 6M -- 2016-02-28
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I04-1 0.97949 Diamond I04-1

Data Collection

Overall
Resolution (High) Resolution (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
1.75 79.82 99.9 0.098 -- -- 13.1 -- 80503 -- -- --
High Resolution Shell
Resolution (High) Resolution (Low) Percent Possible (All) R Merge I (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1.75 1.8 99.8 1.982 -- 1.3 11.4 --

Refinement

Statistics
Structure Solution Method Refinement High Resolution Refinement Low Resolution Cut-off Sigma (I) Cut-off Sigma (F) Number of Reflections (All) Number of Reflections (Observed) Number of Reflections (R-Free) Percent Reflections (Observed) R-Factor (All) R-Factor (Observed) R-Work R-Free R-Free Selection Details
MOLECULAR REPLACEMENT 1.75 79.817 -- 1.35 -- 80159 4016 99.47 -- 0.199 0.1973 0.2323 --
High Resolution Shell
Refinement method Shell Resolution (High) Shell Resolution (Low) # of Reflections (Observed) # of Reflections (R-Free) # of Reflections (R-Work) R-Factor (R-Work) R-Factor (R-Free) R-Factor (R-Free Error) Percent Reflections (Observed)
X Ray Diffraction 1.75 1.7706 -- 148 2562 0.4001 0.3757 -- 99.0
X Ray Diffraction 1.7706 1.7922 -- 119 2565 0.3842 0.4591 -- 99.0
X Ray Diffraction 1.7922 1.8149 -- 140 2610 0.3788 0.3807 -- 99.0
X Ray Diffraction 1.8149 1.8388 -- 136 2569 0.3553 0.402 -- 99.0
X Ray Diffraction 1.8388 1.864 -- 146 2580 0.3526 0.417 -- 99.0
X Ray Diffraction 1.864 1.8906 -- 135 2597 0.328 0.347 -- 99.0
X Ray Diffraction 1.8906 1.9188 -- 132 2565 0.3112 0.3353 -- 99.0
X Ray Diffraction 1.9188 1.9488 -- 131 2616 0.2876 0.3201 -- 99.0
X Ray Diffraction 1.9488 1.9808 -- 128 2604 0.2743 0.2825 -- 99.0
X Ray Diffraction 1.9808 2.0149 -- 146 2598 0.2556 0.2878 -- 99.0
X Ray Diffraction 2.0149 2.0516 -- 152 2581 0.2345 0.2812 -- 99.0
X Ray Diffraction 2.0516 2.091 -- 125 2607 0.2407 0.2952 -- 100.0
X Ray Diffraction 2.091 2.1337 -- 132 2601 0.2336 0.2809 -- 99.0
X Ray Diffraction 2.1337 2.1801 -- 141 2614 0.2208 0.2824 -- 100.0
X Ray Diffraction 2.1801 2.2308 -- 142 2607 0.211 0.2309 -- 100.0
X Ray Diffraction 2.2308 2.2866 -- 130 2651 0.211 0.2314 -- 100.0
X Ray Diffraction 2.2866 2.3484 -- 142 2607 0.201 0.2522 -- 100.0
X Ray Diffraction 2.3484 2.4175 -- 147 2611 0.2091 0.2506 -- 100.0
X Ray Diffraction 2.4175 2.4956 -- 129 2625 0.1929 0.2348 -- 100.0
X Ray Diffraction 2.4956 2.5848 -- 147 2618 0.1908 0.2521 -- 100.0
X Ray Diffraction 2.5848 2.6883 -- 140 2631 0.1934 0.2298 -- 100.0
X Ray Diffraction 2.6883 2.8106 -- 131 2639 0.1875 0.2227 -- 99.0
X Ray Diffraction 2.8106 2.9588 -- 146 2630 0.1837 0.2133 -- 100.0
X Ray Diffraction 2.9588 3.1442 -- 140 2659 0.1863 0.2576 -- 100.0
X Ray Diffraction 3.1442 3.387 -- 134 2660 0.1747 0.1985 -- 100.0
X Ray Diffraction 3.387 3.7278 -- 146 2677 0.1656 0.1972 -- 100.0
X Ray Diffraction 3.7278 4.2672 -- 139 2693 0.1499 0.1724 -- 100.0
X Ray Diffraction 4.2672 5.3761 -- 141 2733 0.1334 0.1397 -- 100.0
X Ray Diffraction 5.3761 79.8999 -- 151 2833 0.1707 0.223 -- 99.0
RMS Deviations
Key Refinement Restraint Deviation
f_angle_d 0.944
f_plane_restr 0.006
f_chiral_restr 0.059
f_bond_d 0.009
f_dihedral_angle_d 13.253
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 4871
Nucleic Acid Atoms 0
Heterogen Atoms 203
Solvent Atoms 601

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10_2155: ???)
DIALS data reduction
Aimless data scaling
PHASER phasing