X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 293 11% PEG4000, 0.1 M MES, 5% DMSO
Unit Cell:
a: 67.75 Å b: 98.03 Å c: 102.67 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.54 Solvent Content: 51.57
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 FREE R-VALUE 2.500 39.743 24278 1286 99.951 ? 0.2455 46.474
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
2.29 39.75 100.00 ? ? 4.89 13.5 ? 31517 ? ? ?
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 2.29 2.33 100 ? ? ? 12.9 ?
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 DIAMOND BEAMLINE I04 0.9537 Diamond I04
Software
Software Name Purpose Version
REFMAC refinement 5.8.0430 (refmacat 0.4.100)
xia2 data reduction .
pointless data scaling 1.12.15
PHASER phasing 2.8.3
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