6Q11

Crystal structure of MurA from Clostridium difficile, mutation C116S, in the presence of URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9981
Spacegroup name	I 2 3
Unit cell lengths	137.951, 137.951, 137.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.510 - 1.800
R-factor	0.19034
Rwork	0.188
R-free	0.22587
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q03
RMSD bond length	0.011
RMSD bond angle	1.521
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.079	0.055	0.440
Rmeas	0.081	0.056	0.485
Rpim	0.018	0.011	0.198
Number of reflections	47699	2483	2362
<I/σ(I)>	28.9		2.9
Completeness [%]	99.5	99.1	99.2
Redundancy	13.8	25.7	5.6
CC(1/2)		0.999	0.009

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	10% PEG 8000, 1M NMe4Cl, 100 mM MOPS. Crystals were then soaked in 10% PEG 8000, 1M NMe4Cl, 5 mM PEP, 200 mM NaCl, 100 mM MOPS before data collection