7AAU

Crystal structure of nitrosoglutathione reductase from Chlamydomonas reinhardtii in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9137
Spacegroup name	P 21 21 21
Unit cell lengths	77.754, 142.723, 206.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.565 - 2.301
R-factor	0.1805
Rwork	0.178
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dla
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	117.400	117.400	2.340
High resolution limit [Å]	2.300	12.600	2.300
Rmerge	0.157	0.053	0.796
Rmeas	0.180	0.062	0.923
Rpim	0.087	0.031	0.460
Number of reflections	102418	712	4861
<I/σ(I)>	8.3	19.3	2.2
Completeness [%]	99.7	96.8	96.9
Redundancy	4.2	3.8	3.9
CC(1/2)	0.988	0.996	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Tris-HCl pH 8.5, 0.1 M MgCl2 or Mg(CH3CO2)2, and 12-15% w/v PEG 20K or 12% w/v PEG 8K