4R6E

Human artd1 (parp1) - catalytic domain in complex with inhibitor niraparib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.97630
Spacegroup name	P 21 21 21
Unit cell lengths	104.400, 108.630, 142.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.300 - 2.200
R-factor	0.203
Rwork	0.202
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gv7
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.320	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.087	0.722
Number of reflections	82734
<I/σ(I)>	18.4	4
Completeness [%]	100.0	100
Redundancy	13.2	13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	20% PEG-3350, 0.16M Ammonium Sulfate, 0.08M Bis-Tris, 0.001M Niraparib, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K