X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 278 20% PEG 3350 and 0.2 M of sodium citrate tribasic dihydrate. Enzyme was premixed with 2.5 eq substrate before wells were set.
Unit Cell:
a: 101.220 Å b: 101.220 Å c: 159.924 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 32 2 1
Crystal Properties:
Matthew's Coefficient: 4.19 Solvent Content: 70.62
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 NONE 2.32 45.55 40455 1989 96.65 0.1946 0.2304 ?
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
2.32 50.00 97.4 0.138 ? 5.0 4.6 ? 40817 ? ? ?
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 2.32 2.36 79.9 ? ? ? 3.1 ?
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 APS BEAMLINE 22-ID 1.0000 APS 22-ID
Software
Software Name Purpose Version
PHENIX refinement (1.19.2_4158: ???)
SCALEPACK data scaling .
DENZO data reduction .
PHENIX phasing .
PDB_EXTRACT data extraction .
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