7S6H
Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 and to a DNA double strand break.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.12 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 111.467, 110.651, 116.475 |
Unit cell angles | 90.00, 115.06, 90.00 |
Refinement procedure
Resolution | 48.520 - 3.100 |
R-factor | 0.2123 |
Rwork | 0.210 |
R-free | 0.25120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dqy |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.000 | 49.000 | 3.210 |
High resolution limit [Å] | 3.100 | 12.010 | 3.100 |
Rmerge | 0.111 | 0.058 | 1.472 |
Rmeas | 0.126 | 0.065 | 1.668 |
Rpim | 0.057 | 0.029 | 0.769 |
Total number of observations | 212612 | 3496 | 20417 |
Number of reflections | 46570 | 835 | 4541 |
<I/σ(I)> | 6.1 | 14.9 | 0.6 |
Completeness [%] | 99.7 | 98.3 | 99.9 |
Redundancy | 4.6 | 4.2 | 4.5 |
CC(1/2) | 0.997 | 0.997 | 0.374 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 6000, MES pH 6.5 |