3B1W

Crystal structure of an S. thermophilus NFeoB E67A mutant bound to GDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	64.600, 92.100, 206.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.090 - 2.500
R-factor	0.21915
Rwork	0.217
R-free	0.25905
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lx8
RMSD bond length	0.009
RMSD bond angle	1.403
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.085	0.034	0.548
Number of reflections	43672
<I/σ(I)>	16.6		2.5
Completeness [%]	98.5	99.7	98.3
Redundancy	4.8	5.3	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	0.1M ammonium acetate, 0.1M bis-tris(pH 6.0), 11%(w/v) PEG 10000, VAPOR DIFFUSION, HANGING DROP, temperature 298K