X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 298 0.05M 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (pH 7.5), 0.2M KCl, 28% pentaerythritol propoxylate (17/8, PO/OH), VAPOR DIFFUSION, HANGING DROP, temperature 298K
Unit Cell:
a: 41.855 Å b: 49.322 Å c: 54.790 Å α: 93.26° β: 94.04° γ: 103.47°
Symmetry:
Space Group: P 1
Crystal Properties:
Matthew's Coefficient: 1.89 Solvent Content: 34.87
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 1.91 47.83 30258 1602 96.67 0.19464 0.23506 25.828
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
1.91 50.00 96.8 ? ? ? ? ? 31866 ? ? ?
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 1.91 1.94 95.9 ? ? ? ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 200 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON SSRF BEAMLINE BL17U 0.9795 SSRF BL17U
Software
Software Name Purpose Version
HKL-2000 data collection .
MOLREP phasing .
REFMAC refinement 5.5.0072
HKL-2000 data reduction .
HKL-2000 data scaling .
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