5IVQ
Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-(3-morpholin-4-ium-2-ylpropylamino)-2-oxo-ethyl]carbamate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-08-18 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.120, 86.180, 46.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.940 - 1.570 |
| R-factor | 0.1942 |
| Rwork | 0.193 |
| R-free | 0.22050 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.180 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.6) |
| Phasing software | BUSTER-TNT |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.120 | 58.120 | 1.720 |
| High resolution limit [Å] | 1.570 | 3.850 | 1.570 |
| Rmerge | 0.084 | 0.038 | 0.652 |
| Rmeas | 0.091 | 0.041 | 0.705 |
| Rpim | 0.034 | 0.016 | 0.265 |
| Total number of observations | 233949 | 15497 | 54412 |
| Number of reflections | 33241 | ||
| <I/σ(I)> | 14.2 | 36.3 | 2.9 |
| Completeness [%] | 99.7 | 98.9 | 99.2 |
| Redundancy | 7 | 6.4 | 7 |
| CC(1/2) | 0.999 | 0.999 | 0.857 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | NaCl |
