4QAG
Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase
Replaces: 4JE2Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.10 |
Spacegroup name | P 31 |
Unit cell lengths | 51.164, 51.164, 112.100 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.565 - 1.712 |
R-factor | 0.1826 |
Rwork | 0.182 |
R-free | 0.19010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ig1 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.942 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX (1.8_1066) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 1.770 |
High resolution limit [Å] | 1.710 | 3.680 | 1.710 |
Rmerge | 0.088 | 0.088 | 0.451 |
Number of reflections | 34856 | ||
<I/σ(I)> | 27.1 | 29.1 | 2.4 |
Completeness [%] | 98.5 | 99.6 | 89.5 |
Redundancy | 7.8 | 17.5 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 293 | 100 mM Bicine pH 8.2, 10 mM Manganese Sulfate, 1 mM Sodium Azide, 9% PEG 3350, combined with equal volume of 10 mM Tris pH 8.0, 75 mM NaCl, 20 mg/mL (1.34 mM) RNase H, VAPOR DIFFUSION, HANGING DROP, temperature 293K |