5D86

Staphyloferrin B precursor biosynthetic enzyme SbnA Y152F 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	56.360, 115.990, 45.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.379 - 1.500
R-factor	0.1499
Rwork	0.148
R-free	0.17980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.527
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
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]	57.995	38.663	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.044	0.208
Rmeas	0.067
Rpim	0.026	0.019	0.106
Total number of observations	313063	11131	28492
Number of reflections	47701
<I/σ(I)>	18.6	31	5.8
Completeness [%]	98.2	99.1	88.9
Redundancy	6.6	6.5	4.6

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