5DMP

Structure of the Archaeal NHEJ Phosphoesterase from Methanocella paludicola.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-05-27
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	57.070, 57.070, 105.041
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.420 - 1.793
R-factor	0.1759
Rwork	0.174
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n9b
RMSD bond length	0.020
RMSD bond angle	2.070
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.424	44.721	1.890
High resolution limit [Å]	1.793	5.670	1.790
Rmerge		0.022	0.450
Rmeas	0.056
Rpim	0.025	0.012	0.224
Total number of observations	95174	2236	13600
Number of reflections	18976
<I/σ(I)>	16.4	31.3	3.2
Completeness [%]	98.9	76.4	99.9
Redundancy	5	4.2	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	285	200 mM magnesium sulfate, 20% (w/v) PEG 3350