2P0B

Crystal structure of chemically-reduced E.coli nrfB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Detector technology	CCD
Collection date	2006-05-05
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	49.727, 59.433, 65.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.990 - 1.740
R-factor	0.161
Rwork	0.159
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	OXIDISED STRUCTURE OF NRFB
RMSD bond length	0.012
RMSD bond angle	1.577
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.980	65.370	1.830
High resolution limit [Å]	1.740	5.500	1.740
Rmerge	0.131	0.054	0.433
Total number of observations		2620	11458
Number of reflections	19070
<I/σ(I)>	4.7	11.6	1.5
Completeness [%]	94.0	84.1	97
Redundancy	4.2	4.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	289	Purified NrfB was concentrated to 8 mg/ml before crystallization. Crystals were obtained by the vapour diffusion method under anaerobic conditions using 250 mM tri-sodium citrate, 10 mM Na2S2O4 and 20 % (v/v) isopropanol in 100 mM sodium HEPES pH 7.5. Crystals were soaked in 100 mM Na2S2O4 prior to harvesting, temperature 289K