5D85

Staphyloferrin B precursor biosynthetic enzyme SbnA bound to aminoacrylate intermediate

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	2013-07-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1587
Spacegroup name	P 21 21 2
Unit cell lengths	56.741, 117.408, 47.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.075 - 1.920
R-factor	0.1741
Rwork	0.171
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.286
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHENIX ((phenix.refine: 1.8.4_1496))
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.140	39.140	1.960
High resolution limit [Å]	1.920	9.000	1.920
Rmerge	0.082	0.021	0.536
Rpim	0.037	0.010	0.245
Total number of observations	148794	1492	8391
Number of reflections	25115
<I/σ(I)>	13.1	35.1	2.6
Completeness [%]	99.5	99	93.2
Redundancy	5.9	4.9	5.5
CC(1/2)	0.999	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.9-1.1 M Sodium citrate, pH 6.5