4MPD

Staphyloferrin B precursor biosynthetic enzyme SbnB bound a-ketoglutarate and NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-18
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	61.931, 61.931, 151.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.249 - 2.101
R-factor	0.2329
Rwork	0.229
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.701
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.250	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.108	0.051	0.464
Number of reflections	15508
<I/σ(I)>	8.2
Completeness [%]	85.9	94.6	90.4
Redundancy	6.9	8.1	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M Hepes, 0.2 M MgCl2, 29-33% PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K