4UPJ
HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 PROTEASE MUTANT WITH LYS 57 REPLACED BY LEU (K57L) COMPLEX WITH U097410 [4-HYDROXY-3-[1-[3-[[[[(TERT-BUTYLOXYCARBONYL) AMINOMETHYL]CARBONYL]AMINO]PHENYL]PROPYL]COUMARIN
Experimental procedure
Source type | ROTATING ANODE |
Source details | SIEMENS |
Temperature [K] | 298 |
Detector technology | AREA DETECTOR |
Collection date | 1992-08-24 |
Detector | SIEMENS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 31.128, 45.312, 132.735 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.900 |
R-factor | 0.206 * |
Rwork | 0.206 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | EARLIER STRUCTURE |
RMSD bond length | 0.018 |
RMSD bond angle | 2.582 |
Data reduction software | XENGEN |
Data scaling software | XENGEN |
Phasing software | MERLOT |
Refinement software | CEDAR |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 10.000 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.111 | 0.407 |
Total number of observations | 55194 * | |
Number of reflections | 12488 * | |
<I/σ(I)> | 8.8 | 2.1 |
Completeness [%] | 80.0 * | 56.6 |
Redundancy | 4 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.2 * | pH 5.0 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | PEG4000 | 30-35 (%(w/v)) | |
2 | 1 | reservoir | HEPES | 0.1 (M) | |
3 | 1 | reservoir | n-butanol | 1-3 (%) |