6GIA

Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant I107A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	56.872, 69.139, 88.894
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.390 - 1.700
R-factor	0.1407
Rwork	0.137
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aba
RMSD bond length	0.016
RMSD bond angle	1.382
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]	37.390	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.059	0.410
Rmeas	0.071	0.488
Rpim	0.038	0.258
Number of reflections	39076	3865
<I/σ(I)>	14.92	3.54
Completeness [%]	99.4	99.41
Redundancy	3.5	3.4
CC(1/2)	0.990	0.778

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)