5GTD

o-Succinylbenzoate CoA Synthetase (MenE) from Bacillus Subtilis in Complex with the Acyl-adenylate Intermediate OSB-AMP

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	2015-09-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 43
Unit cell lengths	121.814, 121.814, 98.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.960 - 2.690
R-factor	0.2015
Rwork	0.200
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bur
RMSD bond length	0.003
RMSD bond angle	0.719
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.960	2.790
High resolution limit [Å]	2.690	2.690
Rmerge	0.083	0.738
Number of reflections	39783
<I/σ(I)>	19.4	3.2
Completeness [%]	99.2	98.75
Redundancy	3.2
CC(1/2)		0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	289	10% PEG 6000, 10.5% MPD, 0.094M HEPES pH7.3, 0.012M imidazole, 0.12M sodium acetate, 0.6% PEG8000, 0.48% ethylene glycol