6W5G

Class D beta-lactamase BAT-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	65.999, 72.665, 110.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.624 - 1.451
R-factor	0.139
Rwork	0.137
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ctm
RMSD bond length	0.005
RMSD bond angle	0.776
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.900	1.480
High resolution limit [Å]	1.450	1.450
Rmeas	0.074	0.912
Rpim	0.032	0.413
Number of reflections	89677	4066
<I/σ(I)>	13	1.8
Completeness [%]	94.9
Redundancy	5
CC(1/2)	0.999	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.2 M ammonium citrate pH 7.0, 20% PEG 3350