9TP3

C. jejuni NrfA Nitrite Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	64.462, 160.753, 65.308
Unit cell angles	90.00, 118.12, 90.00

Refinement procedure

Resolution	80.380 - 2.290
R-factor	0.22315
Rwork	0.222
R-free	0.25218
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.310
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.380	57.600	2.370
High resolution limit [Å]	2.290	4.930	2.290
Rmerge	0.158	0.077	0.442
Rmeas	0.192	0.092	0.533
Total number of observations		17294	13480
Number of reflections	49340	5150	4543
<I/σ(I)>	3.8	9	2
Completeness [%]	93.7
Redundancy	2.95	3.28	2.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	38% PEG 1000, 100 mM CHES/NAOH, pH9, Strontium chloride, Nitrite soak in 38% PEG 1000, 100 mM Tris/HCl, pH 7.0, 100 mM Sodium Nitrite