4JB1

Crystal structure of P. aeruginosa MurB in complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-09
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9334
Spacegroup name	P 61
Unit cell lengths	88.710, 88.710, 100.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.390 - 2.100
R-factor	0.1831
Rwork	0.180
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2mbr
RMSD bond length	0.019
RMSD bond angle	2.125
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.26)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.825	50.110	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.117	0.043	0.717
Total number of observations		2486	16542
Number of reflections	26203
<I/σ(I)>	13.1	39.9	2.9
Completeness [%]	100.0	99.5	100
Redundancy	7.6	6.9	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	40 mM potassium phosphate, 20% v/v glycerol, 16% w/v PEG 8000 and 2 mM Tris-buffered NADP+ sodium salt, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K