6W5E

Class D beta-lactamase BSU-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-30
Detector	DECTRIS PILATUS3 R 1M
Wavelength(s)	0.97946
Spacegroup name	P 43 21 2
Unit cell lengths	47.625, 47.625, 208.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.308 - 1.300
R-factor	0.1532
Rwork	0.152
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ctm
RMSD bond length	0.005
RMSD bond angle	0.829
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]	46.400	1.290
High resolution limit [Å]	1.260	1.260
Rmeas	0.086
Rpim	0.027	0.336
Number of reflections	62108	3191
<I/σ(I)>	13	2
Completeness [%]	94.7	99.3
Redundancy	9.5	9.4
CC(1/2)	0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	0.2 M sodium malonate pH 4.0, 20% PEG 3350