4Q00

Crystal structure of an S150A mutant of the E. coli FeoB G-domain

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	2013-06-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953
Spacegroup name	P 1 21 1
Unit cell lengths	74.583, 56.164, 91.923
Unit cell angles	90.00, 91.86, 90.00

Refinement procedure

Resolution	47.970 - 2.100
R-factor	0.2059
Rwork	0.204
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.954
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.875	91.875	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.039	0.597
Rpim		0.024	0.366
Total number of observations		5231	22835
Number of reflections	44450
<I/σ(I)>	9.2	22.2	2.4
Completeness [%]	99.3	99.4	99
Redundancy	3.6	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.2M Ammonium Sulfate, 0.1M Bis-Tris pH 5.5, 25% (w/v) PEG 3350, 2% (w/v) PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 293K