5BS4
HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-21 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.924, 85.987, 46.138 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.290 |
R-factor | 0.1716 |
Rwork | 0.170 |
R-free | 0.20980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nu3 |
RMSD bond length | 0.012 |
RMSD bond angle | 0.030 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.340 |
High resolution limit [Å] | 1.290 | 1.290 |
Rmerge | 0.077 | 0.483 |
Number of reflections | 56234 | |
<I/σ(I)> | 16.8 | 2.1 |
Completeness [%] | 94.2 | 66.6 |
Redundancy | 7.5 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | 1.0M NaCl, 0.1M NaAcetate, pH=5.0 |