X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 9.0 291 PEG 400, magnesium chloride, Tris, captopril
Unit Cell:
a: 49.717 Å b: 117.361 Å c: 197.778 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 3.51 Solvent Content: 64.93
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 2.45 29.93 43129 2082 99.05 0.1836 0.2240 57.34
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
2.45 30 99.2 ? ? 11.8 4.9 ? 43311 ? ? 52.12
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 2.45 2.49 91.8 ? ? 0.7 3.2 ?
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 PAL/PLS BEAMLINE 7A (6B, 6C1) 0.9793 PAL/PLS 7A (6B, 6C1)
Software
Software Name Purpose Version
PHENIX refinement 1.15.2_3472
HKL-2000 data reduction .
HKL-2000 data scaling .
HKL-3000 phasing .
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