6VKQ
Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 12.3.1 |
Synchrotron site | ALS |
Beamline | 12.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1158 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 140.219, 130.310, 101.870 |
Unit cell angles | 90.00, 111.25, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.900 |
R-factor | 0.3248 |
Rwork | 0.323 |
R-free | 0.35310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ds3 |
RMSD bond length | 0.004 |
RMSD bond angle | 1.396 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 94.943 | 47.472 | 3.060 |
High resolution limit [Å] | 2.900 | 9.170 | 2.900 |
Rmerge | 0.051 | 0.650 | |
Rmeas | 0.137 | 0.056 | 0.717 |
Rpim | 0.057 | 0.022 | 0.300 |
Total number of observations | 212738 | 7377 | 30315 |
Number of reflections | 37721 | 1219 | 5472 |
<I/σ(I)> | 8.3 | 21.1 | 2.1 |
Completeness [%] | 99.7 | 98.8 | 99.7 |
Redundancy | 5.6 | 6.1 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris pH 8 |