X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Hanging Drop
pH 7.25
Temperature 293.0
Details Tacsimate, PEG 400

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 121.68 α = 90
b = 121.68 β = 90
c = 121.77 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 -- 2013-07-31
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) 0.976 PETRA III, EMBL c/o DESY P14 (MX2)

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
2.12 50 98.9 0.13 -- -- 9.1 -- 58784 -- -- 45.095
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)
2.12 2.22 97.2 1.427 -- 2.06 8.7 --

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 2.12 48.36 -- -- -- 55842 2941 98.88 -- 0.1731 0.17113 0.2104 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 2.12 2.175 -- 212 3997 0.325 0.342 -- 95.92
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 45.095
Anisotropic B[1][1] 0.92
Anisotropic B[1][2] 0.46
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] 0.92
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] -2.99
RMS Deviations
Key Refinement Restraint Deviation
r_scbond_it 3.666
r_gen_planes_refined 0.013
r_long_range_B_other 8.595
r_dihedral_angle_1_deg 5.889
r_angle_other_deg 1.114
r_gen_planes_other 0.017
r_bond_other_d 0.005
r_dihedral_angle_4_deg 20.094
r_bond_refined_d 0.019
r_mcangle_it 3.072
r_mcangle_other 3.072
r_long_range_B_refined 8.636
r_angle_refined_deg 1.812
r_dihedral_angle_2_deg 36.645
r_chiral_restr 0.121
r_scbond_other 3.635
r_scangle_other 5.755
r_mcbond_it 2.027
r_dihedral_angle_3_deg 15.78
r_mcbond_other 2.028
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 4645
Nucleic Acid Atoms 0
Heterogen Atoms 185
Solvent Atoms 375

Software

Software
Software Name Purpose
REFMAC refinement version: 5.8.0103
MOSFLM data reduction
XDS data scaling
PHASER phasing