7RLR

Crystal Structure of K83A 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	85.534, 93.621, 138.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.710 - 1.880
R-factor	0.1699
Rwork	0.168
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ue2
RMSD bond length	0.005
RMSD bond angle	1.261
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	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.068	0.790
Rmeas	0.074	0.853
Rpim	0.028	0.321
Number of reflections	90491	4507
<I/σ(I)>	26.7	2.5
Completeness [%]	100.0	100
Redundancy	6.9	7
CC(1/2)		0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	Protein: 7.5 mg/ml, 0.01M Tris pH 8.3, 5mM DDT; Screen: PEGSs II (D1), 0.1M Sodium acetate, 0.1M HEPES pH 7.5, 22% (w/v) PEG 4000