7SNN
Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2021-07-02 |
Detector | RDI CMOS_8M |
Wavelength(s) | 1.00 |
Spacegroup name | P 6 |
Unit cell lengths | 92.272, 92.272, 57.870 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.070 - 2.370 |
R-factor | 0.2125 |
Rwork | 0.211 |
R-free | 0.23320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6vkv |
RMSD bond length | 0.002 |
RMSD bond angle | 0.440 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.410 |
High resolution limit [Å] | 2.370 | 2.370 |
Rmerge | 0.175 | 0.411 |
Number of reflections | 11491 | 544 |
<I/σ(I)> | 13.3 | 1.9 |
Completeness [%] | 99.7 | 95.8 |
Redundancy | 8.9 | 2.7 |
CC(1/2) | 0.797 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277.15 | 0.275M NaI, 7.5% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5 |