X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.5 293 0.1 M citric acid (pH 5.5), 15-17 % PEG 3000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 110.840 Å b: 212.560 Å c: 150.560 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: C 2 2 21
Crystal Properties:
Matthew's Coefficient: 2.87 Solvent Content: 57.08
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 MAD followed by molecular replacement THROUGHOUT 2.00 ? 109746 5809 96.60 0.19241 0.22124 29.878
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
1.96 20 91.3 ? 0.0075 ? 5.0 127056 116008 1.96 1.96 ?
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 1.96 2.03 56.5 ? 0.511 ? ? ?
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 ESRF BEAMLINE ID14-1 0.934 ESRF ID14-1
Software
Software Name Purpose Version
REFMAC refinement 5.2.0000
ADSC data collection QUANTUM
XDS data reduction .
XSCALE data scaling .
SHELXD phasing .
SHARP phasing .
SOLVE phasing .
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