3ECG
High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-98065
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-11-07 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 105.396, 30.964, 55.625 |
Unit cell angles | 90.00, 91.39, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.180 |
Rwork | 0.142 |
R-free | 0.18770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ien |
RMSD bond length | 0.012 |
RMSD bond angle | 0.030 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 10.000 | 1.220 |
High resolution limit [Å] | 1.180 | 1.180 |
Rmerge | 0.048 | 0.296 |
Number of reflections | 40772 | |
<I/σ(I)> | 21.2 | 2.8 |
Completeness [%] | 79.5 | 52.1 |
Redundancy | 3.4 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.75 | 293 | 0.6-0.7M imidazole, 0.12-0.14M Zn(OAc)2 buffer, 1.25-2M NaCl, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 293K |