6GI9

Crystal structure of pentaerythritol tetranitrate reductase (PETNR) mutant I107L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.969
Spacegroup name	P 21 21 21
Unit cell lengths	57.320, 70.320, 88.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.540 - 1.450
R-factor	0.1285
Rwork	0.127
R-free	0.16600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aba
RMSD bond length	0.010
RMSD bond angle	1.187
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]	37.540	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.063	0.604
Rmeas	0.074	0.713
Rpim	0.038	0.370
Number of reflections	63458	6292
<I/σ(I)>	13.19	2.16
Completeness [%]	98.7	99.31
Redundancy	3.6	3.5
CC(1/2)	0.998	0.728

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)