5IVR
Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ DW |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-11-03 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.190, 85.960, 46.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.190 - 1.500 |
R-factor | 0.1933 |
Rwork | 0.193 |
R-free | 0.20670 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.190 | 48.190 | 1.590 |
High resolution limit [Å] | 1.500 | 4.490 | 1.500 |
Rmerge | 0.190 | 0.193 | 0.246 |
Rmeas | 0.211 | 0.214 | 0.319 |
Rpim | 0.090 | 0.091 | 0.200 |
Total number of observations | 163487 | 8028 | 5619 |
Number of reflections | 35192 | ||
<I/σ(I)> | 6.7 | 8.6 | 2.4 |
Completeness [%] | 91.6 | 99.1 | 52.8 |
Redundancy | 4.6 | 5.2 | 1.7 |
CC(1/2) | 0.968 | 0.954 | 0.883 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | NaCl |