2HS2
Crystal structure of M46L mutant of HIV-1 protease complexed with TMC114 (darunavir)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 90 |
Detector technology | CCD |
Collection date | 2004-11-08 |
Detector | MARRESEARCH |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 28.913, 66.562, 93.147 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.220 |
R-factor | 0.1398 |
Rwork | 0.140 |
R-free | 0.19470 |
Structure solution method | AB INITIO |
RMSD bond length | 0.013 |
RMSD bond angle | 0.033 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | SHELX |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 10.000 |
High resolution limit [Å] | 1.220 |
Number of reflections | 42888 |
Completeness [%] | 84.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 3.8 | 295 | 25% NaCl; Molar protein:inhibitor ratio 1:2., pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K |