3TLK

Crystal structure of holo FepB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	74.024, 131.591, 196.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.314 - 1.853
R-factor	0.1802
Rwork	0.179
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r5t
RMSD bond length	0.008
RMSD bond angle	1.280
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.104	0.052	0.421
Number of reflections	79154
<I/σ(I)>	19.17	36.26	3.07
Completeness [%]	99.9	99.9	90.1
Redundancy	6.7	7.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.0M Succinic acid pH 7.0, 0.1M HEPES, 1% w/v Polyethylene glycol monomethyl ether 2000, VAPOR DIFFUSION, SITTING DROP, temperature 293K