2UUP

Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	288
Detector technology	CCD
Collection date	2006-06-15
Detector	MARRESEARCH
Spacegroup name	P 41
Unit cell lengths	65.517, 65.517, 136.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.510 - 1.880
R-factor	0.184
Rwork	0.183
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uag
RMSD bond length	0.013
RMSD bond angle	1.411
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.990
High resolution limit [Å]	1.880	1.880
Rmerge	0.060	0.280
Number of reflections	45633
<I/σ(I)>	19.6	6.1
Completeness [%]	98.1	95.1
Redundancy	5.1	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		PROTEIN WAS CRYSTALLIZED FROM 1.7 M (NH4)2SO4, 7% PEG 400, 100 MM HEPES, PH 7.5; THEN SOAKED IN 1 MM INHIBITOR SOLUTION.