2P3A
Crystal Structure of the multi-drug resistant mutant subtype B HIV protease complexed with TL-3 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-01-04 |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 61 |
| Unit cell lengths | 60.931, 60.931, 82.463 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.200 - 1.750 |
| R-factor | 0.185 |
| Rwork | 0.183 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | The same structure previously solved in space group P6(1)22 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.777 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.780 | 1.840 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.037 | 0.348 |
| Number of reflections | 17492 | |
| <I/σ(I)> | 17.8 | 3.4 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 4.8 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 291 | 6% (v/v) MPD, 0.32M ammonium sulfate, 0.1M sodium cacodylate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
