X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.6 289.15 100 mM sodium citrate, pH 5.6, 200 mM ammonium chloride, 21% PEG 4000, soaked in solution containing mother liquor plus 10 mM magnesium chloride, 1 mM NADPH and 10 mM fosmidomycin analog
Unit Cell:
a: 53.899 Å b: 66.871 Å c: 117.773 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 2 21 21
Crystal Properties:
Matthew's Coefficient: 2.41 Solvent Content: 48.89
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 2.00 39.76 29485 2902 99.97 0.1883 0.2002 27.00
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
2.0 39.76 99.95 0.02693 ? 17.47 2.0 ? 29492 ? ? 24.29
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 2.0 2.071 99.97 ? ? 4.15 2.0 ?
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 23-ID-D 1.0332 APS 23-ID-D
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
Coot model building 1.20.1_4487
XDS data reduction .
Aimless data scaling .
PHASER phasing .
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