2P3D
Crystal Structure of the multi-drug resistant mutant subtype F 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 | 2004-09-01 |
Detector | MAR CCD 165 mm |
Spacegroup name | P 61 |
Unit cell lengths | 61.253, 61.253, 82.231 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.630 - 2.800 |
R-factor | 0.18996 |
Rwork | 0.183 |
R-free | 0.25989 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Crystal Structure of the multi-drug resistant mutant subtype B HIV protease complexed with TL-3 inhibitor |
RMSD bond length | 0.015 |
RMSD bond angle | 1.690 |
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] | 54.720 | 2.210 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.075 | 0.414 |
Number of reflections | 4354 | |
<I/σ(I)> | 13.6 | 2.7 |
Completeness [%] | 99.7 | 100 |
Redundancy | 3.7 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 291 | 0.64M ammonium sulfate, 0.1M sodium cacodylate. The crystals nucleated at 277K and were transfered to 291K for further growth, pH 6.2, VAPOR DIFFUSION, HANGING DROP |