4TVG
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment AK-2097 in the outside/top of flap
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-12-29 |
Detector | APEX II CCD |
Wavelength(s) | 1.5418 A |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 28.548, 65.273, 91.503 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.460 - 2.180 |
R-factor | 0.1998 |
Rwork | 0.196 |
R-free | 0.27220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ejd |
RMSD bond length | 0.012 |
RMSD bond angle | 1.641 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.139 | 2.220 |
High resolution limit [Å] | 2.179 | 2.180 |
Rmerge | 0.430 | |
Number of reflections | 9352 | |
<I/σ(I)> | 34.24 | 3.9 |
Completeness [%] | 98.8 | 80 |
Redundancy | 8.48 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 2.4M NaFormate, 10% DMSO, pH4.5 NaOAc, 1.5% b-octyl glucoside |