X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
Temperature 273.0
Details 0.1M sodium chloride, 0.1M HEPES, 1.6M ammonium sulfate, 0.098M HEGA-9

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 206.83 α = 90
b = 206.83 β = 90
c = 206.83 γ = 90
Symmetry
Space Group F 2 3

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
PIXEL DECTRIS PILATUS 6M -- 2013-10-17
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON SLS BEAMLINE X10SA 1.0000 SLS X10SA

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
2.95 47.45 100.0 -- -- -- 20.2 -- 1554 -- -- --
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)
2.95 3.13 100.0 -- -- 1.4 21.0 --

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 2.95 47.45 -- -- -- 14752 777 99.96 -- 0.16548 0.16289 0.21553 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 2.951 3.028 -- 45 1091 0.348 0.34 -- 100.0
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 73.289
Anisotropic B[1][1] 0.0
Anisotropic B[1][2] 0.0
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] 0.0
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] 0.0
RMS Deviations
Key Refinement Restraint Deviation
r_bond_refined_d 0.013
r_mcbond_it 3.538
r_dihedral_angle_1_deg 7.144
r_dihedral_angle_2_deg 34.044
r_mcangle_it 5.598
r_gen_planes_refined 0.006
r_long_range_B_refined 9.688
r_chiral_restr 0.103
r_angle_refined_deg 1.656
r_dihedral_angle_3_deg 19.446
r_scbond_it 4.784
r_dihedral_angle_4_deg 19.211
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 3128
Nucleic Acid Atoms 0
Heterogen Atoms 1
Solvent Atoms 34

Software

Software
Software Name Purpose
REFMAC refinement version: 5.8.0048
XDS data reduction
Aimless data scaling
MOLREP phasing