4K4R
TL-3 inhibited Trp6Ala HIV Protease with 1-bromo-2-napthoic acid bound in exosite
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-02-24 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.918 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 98.488, 98.488, 96.571 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.080 - 1.800 |
R-factor | 0.19698 |
Rwork | 0.195 |
R-free | 0.23467 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 2.140 |
Data reduction software | autoXDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.821 | 34.821 | 1.890 |
High resolution limit [Å] | 1.795 | 5.680 | 1.800 |
Rmerge | 0.022 | 0.412 | |
Number of reflections | 22354 | ||
<I/σ(I)> | 27.1 | 22.4 | 1.9 |
Completeness [%] | 99.4 | 98.4 | 97 |
Redundancy | 6.2 | 5.4 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5 | 298 | 0.1M NaOAc pH 5.0, 2.5M NaNO3, vapor diffusion, temperature 298K |