X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
Temperature 277.0
Details 35% PEG 4000 0.1M MOPS pH 6.5

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 35.06 α = 85.97
b = 41.26 β = 75.49
c = 62.44 γ = 68.26
Symmetry
Space Group P 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 103
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD MAR CCD 130 mm -- 2016-05-12
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON PAL/PLS BEAMLINE 7A (6B, 6C1) 0.979 PAL/PLS 7A (6B, 6C1)

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
1.9 50 95.5 -- -- -- 3.6 -- 22184 -- -- --
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)
1.9 2.0 -- -- -- -- -- --

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 1.933 30.439 -- 2.03 -- 22183 2018 94.26 -- 0.1742 0.1708 0.2068 --
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 1.9335 1.9818 -- 96 929 0.2003 0.2538 -- 60.0
X Ray Diffraction 1.9818 2.0354 -- 122 1417 0.1887 0.2802 -- 93.0
X Ray Diffraction 2.0354 2.0953 -- 152 1485 0.1742 0.247 -- 97.0
X Ray Diffraction 2.0953 2.1629 -- 142 1474 0.169 0.2376 -- 97.0
X Ray Diffraction 2.1629 2.2402 -- 150 1469 0.174 0.2151 -- 97.0
X Ray Diffraction 2.2402 2.3298 -- 139 1523 0.1786 0.218 -- 97.0
X Ray Diffraction 2.3298 2.4358 -- 151 1474 0.1742 0.2256 -- 97.0
X Ray Diffraction 2.4358 2.5642 -- 148 1497 0.1743 0.2069 -- 98.0
X Ray Diffraction 2.5642 2.7247 -- 160 1489 0.1712 0.2267 -- 98.0
X Ray Diffraction 2.7247 2.935 -- 148 1504 0.1793 0.2239 -- 98.0
X Ray Diffraction 2.935 3.23 -- 145 1503 0.168 0.1906 -- 98.0
X Ray Diffraction 3.23 3.6967 -- 150 1497 0.1587 0.2006 -- 98.0
X Ray Diffraction 3.6967 4.6548 -- 159 1488 0.1468 0.1633 -- 99.0
X Ray Diffraction 4.6548 30.443 -- 156 1416 0.1959 0.2096 -- 93.0
RMS Deviations
Key Refinement Restraint Deviation
f_chiral_restr 0.048
f_bond_d 0.004
f_dihedral_angle_d 15.114
f_angle_d 0.73
f_plane_restr 0.006
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2494
Nucleic Acid Atoms 0
Heterogen Atoms 0
Solvent Atoms 222

Software

Software
Software Name Purpose
PHENIX refinement version: (1.10_2142: ???)
HKL-2000 data reduction
HKL-2000 data scaling
PHASER phasing