4CPQ
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
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 | 2013-04-10 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.270, 86.260, 46.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.840 - 2.350 |
R-factor | 0.23352 |
Rwork | 0.231 |
R-free | 0.27262 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NON-PUBLISHED |
RMSD bond length | 0.002 |
RMSD bond angle | 0.486 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.840 | 2.480 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.200 | 0.450 |
Number of reflections | 10290 | |
<I/σ(I)> | 2.7 | 1.7 |
Completeness [%] | 99.4 | 99.7 |
Redundancy | 5.4 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |