4ELS

Structure of E. Coli. 1,4-dihydroxy-2- naphthoyl coenzyme A synthases (MENB) in complex with bicarbonate

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	2011-09-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	76.367, 133.888, 153.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.849 - 2.303
R-factor	0.1845
Rwork	0.182
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ho2
RMSD bond length	0.007
RMSD bond angle	1.037
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.849	2.330
High resolution limit [Å]	2.300	2.300
Rmerge	0.199
Number of reflections	69785
Completeness [%]	99.6	99.1
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		2% Tacsimate, 100mM Tris, 20% PEG 3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP