X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 293.15 200 mM imidazole/malate pH 7.5, 13-17% PEG 4000, 0.5 mM MgCl2, 0.5 mM sodium pyrophosphate, 0.5 mM inhibitor 301f
Unit Cell:
a: 78.037 Å b: 80.690 Å c: 110.968 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 2 21 21
Crystal Properties:
Matthew's Coefficient: 2.3 Solvent Content: 46.5
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION MOLECULAR REPLACEMENT THROUGHOUT 1.600 45.719 92943 4817 99.967 ? 0.2245 23.929
Data Collection
Overall
Resolution Limit (High) Resolution Limit (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
1.6 45.719 100 ? ? 13.4 13.7 ? 93026 ? ? 21.1
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 1.60 1.63 100 ? ? 1.4 14 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON AUSTRALIAN SYNCHROTRON BEAMLINE MX2 0.95373 Australian Synchrotron MX2
Software
Software Name Purpose Version
REFMAC refinement 5.8.0425
Aimless data scaling .
XDS data reduction .
MOLREP phasing .
PDB_EXTRACT data extraction .
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