X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 291 Prep 2 mM compound in 12% PEG8000, 19% iso-propanol, 0.1 M HEPES pH 7.5, then soaking with the Apo-crystal 1 hr.
Unit Cell:
a: 44.870 Å b: 65.700 Å c: 57.780 Å α: 90.000° β: 94.500° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.62 Solvent Content: 53.09
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 1.9700 44.7700 22338 1176 98.8100 0.1661 0.2068 32.7720
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
1.97 44.77 98.8 0.108 ? 11.3 6.9 ? 23516 ? ? ?
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 1.97 2.02 ? ? ? 2.1 ? ?
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 SPRING-8 BEAMLINE BL45XU 1.0 SPring-8 BL45XU
Software
Software Name Purpose Version
REFMAC refinement 5.8.0267
PDB_EXTRACT data extraction 3.28
XDS data reduction .
Aimless data scaling 0.7.7
PHASER phasing .
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