X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Sitting Drop
pH 4.5
Temperature 295.0
Details 0.1M magnesium acetate, 0.1M sodium acetate, 8% (w/v) PEG8000

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 101.93 α = 90
b = 101.93 β = 90
c = 116.35 γ = 120
Symmetry
Space Group P 32 2 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
PIXEL DECTRIS PILATUS 6M -- 2016-02-26
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
1.82 48.58 99.9 -- 0.0813 -- 10.24 -- 63008 -- -- --
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)
1.82 1.91 99.9 -- -- 1.3 10.13 --

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 1.82 48.58 -- -- -- 59801 3169 99.94 -- 0.18007 0.17774 0.22424 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 1.82 1.867 -- 246 4317 0.348 0.378 -- 99.96
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 33.565
Anisotropic B[1][1] 0.51
Anisotropic B[1][2] 0.25
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] 0.51
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] -1.65
RMS Deviations
Key Refinement Restraint Deviation
r_mcangle_it 4.347
r_dihedral_angle_1_deg 6.99
r_angle_refined_deg 1.932
r_chiral_restr 0.134
r_scbond_it 4.197
r_dihedral_angle_4_deg 17.696
r_gen_planes_refined 0.013
r_dihedral_angle_3_deg 14.25
r_dihedral_angle_2_deg 36.19
r_bond_refined_d 0.02
r_mcbond_it 2.922
r_long_range_B_refined 9.087
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 3248
Nucleic Acid Atoms 0
Heterogen Atoms 16
Solvent Atoms 586

Software

Software
Software Name Purpose
REFMAC refinement version: 5.8.0135
XDS data reduction
XSCALE data scaling
PHASER phasing