6WY4

Crystal Structure of Wild Type Class D beta-lactamase from Clostridium difficile 630

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	85.332, 93.261, 138.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 1.800
R-factor	0.1779
Rwork	0.176
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ue2
RMSD bond length	0.004
RMSD bond angle	1.234
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	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.793
Rmeas	0.076	0.864
Rpim	0.030	0.340
Number of reflections	102923	5107
<I/σ(I)>	24.6	2.5
Completeness [%]	100.0	100
Redundancy	6.2	6.2
CC(1/2)		0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	292	Protein: 7.6 mg/ml, 0.01M Tris pH 8.3, 5mM DDT; Screen: PEG's II (F8), 0.1 M Sodium acetate, 25% (w/v) PEG 4000, 8% (w/v) Isopropanol