6O5A
Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with a substrate analog p2-NC in P61
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 | CCD |
Collection date | 2016-02-28 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1 |
Spacegroup name | P 61 |
Unit cell lengths | 63.833, 63.833, 83.039 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 33.220 - 1.670 |
R-factor | 0.17753 |
Rwork | 0.176 |
R-free | 0.21617 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sgu |
RMSD bond length | 0.019 |
RMSD bond angle | 2.238 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.730 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.057 | 0.444 |
Rpim | 0.029 | 0.340 |
Number of reflections | 21945 | 1989 |
<I/σ(I)> | 16.9 | 2 |
Completeness [%] | 98.4 | 89.2 |
Redundancy | 4.4 | 2.3 |
CC(1/2) | 0.641 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 35% TacsimateTM, pH 7.0 (Hampton Research Corp., Aliso Viejo, CA). Tacsimate contains 1.83 M malonic acid, 0.25 M ammonium citrate tribasic, 0.12 M succinic acid, 0.3 M DL-malic acid, 0.4 M sodium acetate trihydrate, 0.5 M sodium formate, and 0.16 M ammonium tartrate dibasic. |