6VKO

Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15

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	2018-12-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	C 1 2 1
Unit cell lengths	139.701, 129.751, 102.720
Unit cell angles	90.00, 111.36, 90.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.2857
Rwork	0.284
R-free	0.31220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ds3
RMSD bond length	0.006
RMSD bond angle	1.471
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]	95.664	47.832	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.065	0.709
Rmeas	0.170	0.071	0.799
Rpim	0.076	0.029	0.359
Total number of observations	184578	6523	26101
Number of reflections	39944	1298	5800
<I/σ(I)>	5.3	9	1.8
Completeness [%]	95.4	94.5	95.5
Redundancy	4.6	5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	2M Ammonium Sulfate, Bis-Tris pH6.5