3B1X

Crystal structure of an S. thermophilus NFeoB E66A mutant bound to GMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	48.700, 74.400, 156.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.500 - 2.610
R-factor	0.2163
Rwork	0.214
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.442
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	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.153	0.062	0.574
Number of reflections	17841
<I/σ(I)>	11.5		2.1
Completeness [%]	99.3	99.7	89.4
Redundancy	5.8	5.3	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.1M SPG buffer, 25%(w/v) PEG 1500, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K