6GI7

Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant L25I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	57.760, 70.530, 89.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 1.300
R-factor	0.1119
Rwork	0.110
R-free	0.13940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aba
RMSD bond length	0.011
RMSD bond angle	1.273
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	1.346
High resolution limit [Å]	1.300	1.300
Rmerge	0.088	0.297
Rmeas	0.091	0.305
Rpim	0.021	0.069
Number of reflections	89476	8544
<I/σ(I)>	22.94	9.68
Completeness [%]	98.9	95.65
Redundancy	18.1	18.3
CC(1/2)	0.998	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	294	25 % (w/v) PEG 3000, 17 % (v/v) isopropanol, 0.1 M trisodium citrate, 0.1 M cacodylic acid (pH 6.5)