3U7G

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

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	2010-05-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1172
Spacegroup name	C 1 2 1
Unit cell lengths	77.160, 43.030, 127.270
Unit cell angles	90.00, 107.12, 90.00

Refinement procedure

Resolution	40.544 - 2.100
R-factor	0.2098
Rwork	0.207
R-free	0.26000
Structure solution method	1YJ5
RMSD bond length	0.009
RMSD bond angle	1.044
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]	40.544	40.544	2.150
High resolution limit [Å]	2.100	10.000	2.100
Rmerge	0.089	0.036	0.443
Number of reflections		245	1317
<I/σ(I)>	10.06	24.12	2.38
Completeness [%]	90.4	96.1	82.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	25% PEG 3350, pH 6.5, vapor diffusion, hanging drop, temperature 298K