3Q3T
Alkyl Amine Renin Inhibitors: Filling S1 from S3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X8C |
Synchrotron site | NSLS |
Beamline | X8C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-11-16 |
Detector | ADSC QUANTUM 4r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.253, 97.585, 148.651 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.359 - 2.600 |
R-factor | 0.2039 |
Rwork | 0.200 |
R-free | 0.26800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gw5 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.718 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.359 | 46.359 | 2.690 |
High resolution limit [Å] | 2.600 | 5.600 | 2.600 |
Rmerge | 0.073 | 0.045 | 0.292 |
Number of reflections | 24777 | ||
<I/σ(I)> | 12.2 | ||
Completeness [%] | 99.0 | 99.3 | 92 |
Redundancy | 3.9 | 3.7 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | HANGING DROP | 278 | 0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, HANGING DROP, temperature 278K |