3U7H

Crystal structure of mPNKP catalytic fragment (D170A) bound to single-stranded DNA (TCCTTp)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-30
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	42.830, 62.530, 67.980
Unit cell angles	90.00, 91.69, 90.00

Refinement procedure

Resolution	31.034 - 2.000
R-factor	0.194
Rwork	0.192
R-free	0.23650
RMSD bond length	0.009
RMSD bond angle	1.005
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.034	31.000	2.050
High resolution limit [Å]	2.000	10.000	2.000
Rmerge	0.083	0.022	0.506
Number of reflections	23538	174	1627
<I/σ(I)>	11.31	46.65	1.85
Completeness [%]	96.5	80.9	92.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	25% PEG 3350, pH 7, vapor diffusion, hanging drop, temperature 298K