6PXX

Class D beta-lactamase in complex with beta-lactam antibiotic

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	2018-05-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	105.770, 125.092, 45.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.500
R-factor	0.1522
Rwork	0.151
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.739
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.420	40.380	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.079	0.040	0.503
Rmeas	0.083	0.042	0.525
Rpim	0.023	0.012	0.150
Total number of observations		8771	56340
Number of reflections	96537	697	4704
<I/σ(I)>	19.6	40.5	5
Completeness [%]	99.8	99.4	99.7
Redundancy	13.2	12.6	12
CC(1/2)	0.999	0.999	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M HEPES pH 7.5-8.5, 4-10% PEG4000, and 8% 1-Butanol