5D87

Staphyloferrin B precursor biosynthetic enzyme SbnA Y152F/S185G variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12709
Spacegroup name	P 21 21 2
Unit cell lengths	55.980, 115.170, 44.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.916 - 1.500
R-factor	0.1518
Rwork	0.150
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.221
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.585	38.390	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.047	0.242
Rmeas	0.066
Rpim	0.026	0.020	0.130
Total number of observations	295050	10920	27059
Number of reflections	46619
<I/σ(I)>	19.6	38.3	4.9
Completeness [%]	98.9	99.4	93.4
Redundancy	6.3	6.6	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M MgCl2, 0.1 M Tris, pH 8.5, 29-33% PEG 4000