5AH6
Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-17 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.390, 85.890, 46.280 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.350 - 1.500 |
R-factor | 0.20043 |
Rwork | 0.199 |
R-free | 0.22460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NON-PUBLISHED |
RMSD bond length | 0.007 |
RMSD bond angle | 1.054 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.710 | 1.580 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.070 | 0.440 |
Number of reflections | 37178 | |
<I/σ(I)> | 6.1 | 1.1 |
Completeness [%] | 98.1 | 96.6 |
Redundancy | 4.7 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |