4RZ8
Crystal structure of HIV-1 gp120 core in complex with NBD-11021, a small molecule CD4-antagonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2014-02-14 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 113.621, 68.842, 116.192 |
Unit cell angles | 90.00, 110.59, 90.00 |
Refinement procedure
Resolution | 44.027 - 1.900 |
R-factor | 0.2269 |
Rwork | 0.227 |
R-free | 0.24350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB ID: 3TGT |
RMSD bond length | 0.001 |
RMSD bond angle | 0.448 |
Data reduction software | HKL-2000 |
Data scaling software | PROTEUM PLUS (PLUS) |
Phasing software | PHASES |
Refinement software | PHENIX ((phenix.refine: dev_1839)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.850 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.067 | 0.487 |
Number of reflections | 131370 | |
<I/σ(I)> | 19.9 | 1.28 |
Completeness [%] | 87.5 | 28.1 |
Redundancy | 3.4 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 10% PEG 8000, 5% iso-propanol, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |