X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
Temperature 296.0
Details 45% PEG 4000, 0.1M HEPES pH 7.5

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 37.23 α = 87.16
b = 40.6 β = 75.2
c = 61.69 γ = 65.5
Symmetry
Space Group P 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 103
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD ADSC QUANTUM 315 -- 2016-07-19
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 94.8 -- -- -- 2.8 -- 21978 -- -- --
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 1.94 25.99 -- -- -- 19954 2023 94.32 -- 0.17366 0.16938 0.21525 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 1.945 1.995 -- 126 1200 0.187 0.241 -- 77.32
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 28.649
Anisotropic B[1][1] 0.0
Anisotropic B[1][2] 0.33
Anisotropic B[1][3] 0.03
Anisotropic B[2][2] -0.05
Anisotropic B[2][3] -0.19
Anisotropic B[3][3] 0.41
RMS Deviations
Key Refinement Restraint Deviation
r_gen_planes_refined 0.008
r_gen_planes_other 0.001
r_scbond_it 3.673
r_dihedral_angle_3_deg 12.999
r_scangle_other 5.713
r_dihedral_angle_1_deg 5.869
r_long_range_B_refined 7.629
r_long_range_B_other 7.52
r_angle_other_deg 1.442
r_mcbond_it 2.731
r_scbond_other 3.671
r_mcangle_other 3.855
r_chiral_restr 0.076
r_bond_other_d 0.001
r_angle_refined_deg 1.558
r_dihedral_angle_2_deg 35.746
r_mcbond_other 2.729
r_mcangle_it 3.855
r_dihedral_angle_4_deg 17.249
r_bond_refined_d 0.01
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2495
Nucleic Acid Atoms 0
Heterogen Atoms 0
Solvent Atoms 246

Software

Software
Software Name Purpose
REFMAC refinement version: 5.8.0238
HKL-2000 data reduction
HKL-2000 data scaling
PHASER phasing