X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.0 277.0 0.2M lithium citrate, 11% poly(ethylene glycol) 3350, 4.5% benzamidine hydrochloride hydrate
Unit Cell:
a: 111.973 Å b: 111.973 Å c: 195.299 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 41
Crystal Properties:
Matthew's Coefficient: 3.10 Solvent Content: 60.31
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 2.9500 33.2880 42817 2177 84.8900 0.2537 0.2967 118.2540
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
2.950 50.000 99.500 0.099 ? 3.200 7.400 ? 50718 ? ? 89.750
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 2.950 3.000 100.000 ? ? ? 7.400 ?
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 SSRF BEAMLINE BL17U1 0.9793 SSRF BL17U1
Software
Software Name Purpose Version
PHENIX refinement 1.10.1_2155
SCALEPACK data scaling .
PDB_EXTRACT data extraction 3.24
DENZO data reduction .
MOLREP phasing .
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