6Q0Y

Crystal structure of MurA from Clostridium difficile, mutant C116S, in the presence of Uridine-Diphosphate-N-Acetylglucosamine

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	138.647, 138.647, 138.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.690 - 1.700
R-factor	0.1743
Rwork	0.172
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q03
RMSD bond length	0.012
RMSD bond angle	1.672
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

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	0.078	0.058	0.437
Rmeas	0.080	0.059	0.461
Rpim	0.016	0.011	0.145
Number of reflections	48924	2549	2420
<I/σ(I)>	12.6		3.7
Completeness [%]	99.9	99.2	100
Redundancy	18.3	26.1	9.4
CC(1/2)		0.999	0.377

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	10% PEG 8000, 1M NMe4Cl, 100 mM MOPS