X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 298 8% PEG 550 MME, 0.1 M MES, pH 6.5, 0.2 uL 20% Benzamidine hydrochloride hydrate, VAPOR DIFFUSION, temperature 298K
Unit Cell:
a: 41.416 Å b: 72.010 Å c: 83.937 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.19 Solvent Content: 43.95
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 1.90 19.90 19317 1040 99.91 0.17207 0.21999 16.198
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
1.9 20 100 ? 0.136 9.7 7.2 20416 20416 2 2 12.403
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 1.9 1.97 100 ? 0.414 3.3 7.3 2002
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 NSLS BEAMLINE X6A 0.97630 NSLS X6A
Software
Software Name Purpose Version
PHASER phasing .
REFMAC refinement 5.5.0093
HKL-2000 data reduction .
HKL-2000 data scaling .
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