3U7E

Crystal structure of mPNKP catalytic fragment (D170A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	42.820, 63.190, 68.120
Unit cell angles	90.00, 88.23, 90.00

Refinement procedure

Resolution	46.300 - 1.700
R-factor	0.1627
Rwork	0.161
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yj5
RMSD bond length	0.009
RMSD bond angle	1.160
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]	46.300	46.300	1.750
High resolution limit [Å]	1.700	10.000	1.700
Rmerge	0.065	0.025	0.534
Number of reflections	40013	212	3316
<I/σ(I)>	13.91	38.5	2.78
Completeness [%]	99.8	96.4	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20% PEG 3350, pH 7, vapor diffusion, hanging drop, temperature 298K