5GUX

Cytochrome c-dependent nitric oxide reductase (cNOR) from Pseudomonas aeruginosa in complex with xenon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-21
Detector	RAYONIX MX225HE
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	89.843, 105.379, 192.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.390 - 3.300
R-factor	0.2121
Rwork	0.209
R-free	0.26750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o0r
RMSD bond length	0.011
RMSD bond angle	1.627
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES (2.5.2)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	3.360
High resolution limit [Å]	3.300	8.930	3.300
Rmerge	0.131	0.100	0.456
Number of reflections	27449
<I/σ(I)>	7.3
Completeness [%]	98.3	93.2	100
Redundancy	4.5	4.1	4.3
CC(1/2)		0.981	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	277	24% PEG 400, 0.1M SODIUM CITRATE, 50mM SODIUM CHLORIDE, 20mM MAGNESIUM CHLORIDE