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