3T88

Crystal structure of Escherichia coli MenB in complex with substrate analogue, OSB-NCoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 2
Unit cell lengths	140.493, 141.791, 89.122
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.797 - 1.998
R-factor	0.1573
Rwork	0.155
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h02
RMSD bond length	0.008
RMSD bond angle	1.206
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.998	5.430	2.000
Rmerge	0.163	0.098	0.674
Number of reflections	120517
<I/σ(I)>	6.9
Completeness [%]	99.8	100	99.1
Redundancy	6.9	7.1	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	25% PEG3350, 200 mM sodium chloride, 100 mM Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K