7M0N
The crystal structure of wild type PA endonuclease (A/Vietnam/1203/2004) in complex with Raltegravir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-06-01 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 0.97999 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 126.702, 135.126, 126.751 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.440 - 2.400 |
R-factor | 0.1935 |
Rwork | 0.192 |
R-free | 0.23140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4e5f |
RMSD bond length | 0.002 |
RMSD bond angle | 0.527 |
Data reduction software | HKL-2000 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.220 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.096 | 0.647 |
Rmeas | 0.052 | 0.718 |
Rpim | 0.037 | 0.303 |
Number of reflections | 42607 | 4317 |
<I/σ(I)> | 10.6 | 1.9 |
Completeness [%] | 99.6 | 96.8 |
Redundancy | 7.4 | 4.8 |
CC(1/2) | 0.996 | 0.771 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 1.5M ammonium sulfate, 2% PEG1500, 0.1 M Tris pH 8.0, and 1 mM MnCl2. then overnight crystals soak in 1.65 M ammonium sulfate, 2% PEG1500, 0.1 M Tris pH 8.0, 5 mM MnCl2, 10 mM MnCl2 and 20mM Raltegravir. |