X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
pH 7
Temperature 297.0
Details 0.1 M Hepes 7.0 7 % Dioxone 1.4 M Ammonium Sulfate

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 113.38 α = 90
b = 113.53 β = 90
c = 158.9 γ = 90
Symmetry
Space Group P 21 21 21

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 80
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD ADSC QUANTUM 315r -- 2007-06-16
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON ESRF BEAMLINE ID14-4 0.934 ESRF ID14-4

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
2.6 80.22 98.1 0.299 -- -- 4.1 -- 62205 -- -- 38.87
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)
2.6 2.67 94.9 1.194 -- -- 4.0 --

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 2.6 71.61 -- 0.0 -- 62187 3051 97.6 -- 0.209 0.206 0.257 RANDOM
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 2.6 2.67 -- 214 4160 0.251 0.2815 0.0 94.37
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 59.92
Anisotropic B[1][1] -3.2441
Anisotropic B[1][2] 0.0
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] -2.1574
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] 5.4015
RMS Deviations
Key Refinement Restraint Deviation
t_bond_d 0.011
t_angle_deg 1.27
t_omega_torsion 2.87
t_other_torsion 21.3
Coordinate Error
Parameter Value
Luzzati ESD (Observed) 0.4
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 12134
Nucleic Acid Atoms 0
Heterogen Atoms 177
Solvent Atoms 140

Software

Software
Software Name Purpose
BUSTER refinement
MOSFLM data reduction version: 6.2.6
Aimless data scaling version: 0.3.11
PHASER phasing version: 2.0