7RL8

Crystal Structure of C79A Mutant of Class D beta-lactamase from Clostridium difficile 630

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	86.118, 93.878, 138.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.840 - 1.950
R-factor	0.1793
Rwork	0.178
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ue2
RMSD bond length	0.004
RMSD bond angle	1.242
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.074	0.722
Rmeas	0.080	0.776
Rpim	0.030	0.283
Number of reflections	82125	4066
<I/σ(I)>	25.1	2.9
Completeness [%]	100.0	100
Redundancy	7.4	7.4
CC(1/2)		0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	Protein: 7.2 mg/ml, 0.01M Tris pH 8.3, 5mM DDT; Screen: PACT (D4), 0.1M MMT buffer pH 7.0, 25% (w/v) PEG 1500