6GI8

Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant L25A

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	2016-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	56.808, 68.875, 88.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.440 - 1.420
R-factor	0.1349
Rwork	0.132
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aba
RMSD bond length	0.015
RMSD bond angle	1.362
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]	54.440	1.471
High resolution limit [Å]	1.420	1.420
Rmerge	0.081	0.917
Rmeas	0.086	0.980
Rpim	0.030	0.344
Number of reflections	66485	6534
<I/σ(I)>	15.88	2.16
Completeness [%]	100.0	99.98
Redundancy	8	8
CC(1/2)	0.990	0.682

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)