X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
Temperature 296.0
Details 30% PEG 4000, 0.2M MgCl2, 0.1M MOPS pH 6.5

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 27.34 α = 90
b = 56.1 β = 90
c = 96.1 γ = 90
Symmetry
Space Group P 21 21 21

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
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
1.8 50 98.4 -- -- -- 6.0 -- 14114 -- -- --
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)
1.8 1.86 -- -- -- -- -- --

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 1.8 28.0 -- -- -- 13319 717 97.78 -- 0.19179 0.18964 0.23123 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 1.801 1.847 -- 49 971 0.18 0.229 -- 98.08
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 10.881
Anisotropic B[1][1] 0.2
Anisotropic B[1][2] 0.0
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] -0.19
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] -0.01
RMS Deviations
Key Refinement Restraint Deviation
r_long_range_B_refined 5.054
r_scbond_it 2.225
r_angle_refined_deg 1.71
r_bond_refined_d 0.011
r_dihedral_angle_3_deg 12.875
r_bond_other_d 0.001
r_mcangle_other 1.916
r_chiral_restr 0.088
r_mcangle_it 1.915
r_mcbond_other 1.172
r_gen_planes_other 0.001
r_scangle_other 3.365
r_gen_planes_refined 0.009
r_mcbond_it 1.174
r_long_range_B_other 4.849
r_dihedral_angle_4_deg 19.63
r_dihedral_angle_2_deg 38.97
r_angle_other_deg 1.516
r_dihedral_angle_1_deg 6.48
r_scbond_other 2.223
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 1300
Nucleic Acid Atoms 0
Heterogen Atoms 0
Solvent Atoms 149

Software

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