X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Counter Diffusion
Temperature 293.0
Details SA 1.4

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 60.62 α = 90
b = 79.96 β = 90
c = 108.47 γ = 90
Symmetry
Space Group P 2 21 21

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
PIXEL DECTRIS PILATUS3 S 6M -- 2018-06-25
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON SPRING-8 BEAMLINE BL41XU 0.8 SPring-8 BL41XU

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
1.5 30 98.31 0.06 -- -- 4.72 -- 79211 -- -- --
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)
1.5 1.54 -- 0.16 -- -- -- --

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 1.5 29.19 -- 0.0 -- 79211 4178 98.05 -- 0.1422 0.1398 0.1872 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 1.5 1.539 -- 278 5669 0.172 0.235 0.0 96.17
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 13.972
Anisotropic B[1][1] 0.61
Anisotropic B[1][2] 0.0
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] -0.12
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] -0.49
RMS Deviations
Key Refinement Restraint Deviation
r_chiral_restr 0.091
r_dihedral_angle_3_deg 14.011
r_gen_planes_other 0.003
r_angle_refined_deg 1.706
r_dihedral_angle_1_deg 7.065
r_bond_other_d 0.002
r_dihedral_angle_2_deg 37.581
r_bond_refined_d 0.012
r_rigid_bond_restr 2.761
r_dihedral_angle_4_deg 22.274
r_gen_planes_refined 0.01
r_angle_other_deg 1.538
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 4692
Nucleic Acid Atoms 0
Heterogen Atoms 0
Solvent Atoms 292

Software

Software
Software Name Purpose
MOSFLM data reduction
SCALA data scaling
PHASER phasing
REFMAC refinement version: 5.8.0253
PDB_EXTRACT data extraction version: 3.25