6UE2

1.85 Angstrom Resolution Crystal Structure of 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	2019-06-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	84.983, 93.200, 137.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.560 - 1.850
R-factor	0.1666
Rwork	0.165
R-free	0.19680
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.428
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.074	0.794
Rmeas	0.079	0.871
Rpim	0.030	0.353
Number of reflections	93218	4591
<I/σ(I)>	25.6	2.3
Completeness [%]	99.9	99.2
Redundancy	7.1	5.9
CC(1/2)		0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	Protein: 8.25 mg/ml, 0.01M Tris pH 8.3; Screen: PACT (C4), 0.1 M PCB buffer pH 7.0, 25% (w/v) PEG 1500