4MXD

1.45 angstronm crystal structure of E.coli 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase (MenH)

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	2012-10-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 31 2 1
Unit cell lengths	72.163, 72.163, 112.583
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.826 - 1.450
R-factor	0.1555
Rwork	0.155
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r3d
RMSD bond length	0.006
RMSD bond angle	1.110
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.970	1.500
High resolution limit [Å]	1.450	1.830	1.450
Rmerge	0.091	0.127	0.592
Number of reflections	60673
<I/σ(I)>			5.5
Completeness [%]	99.0	100	100
Redundancy	10.8	11	10.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	0.2M Li2SO4, 0.1M Tris buffer (pH 9.0), 30% v/v glycerol, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K