3B1Z

Crystal structure of an S. thermophilus NFeoB T35S mutant without nucleotide

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 210
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	44.400, 59.900, 85.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.000 - 2.650
R-factor	0.2258
Rwork	0.219
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lx8
RMSD bond length	0.010
RMSD bond angle	1.389
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	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.119	0.060	0.648
Number of reflections	7047
<I/σ(I)>	16.3		2.1
Completeness [%]	99.8	98.8	98.6
Redundancy	6.8	5.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M HEPES, 2%(v/v) PEG 400, 2M (NH4)2SO4, pH 7.5, vapor diffusion, hanging drop, temperature 298K