6WIP

Class A beta-lactamase from Micromonospora aurantiaca ATCC 27029

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-05
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	43.115, 71.953, 100.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.250 - 1.400
R-factor	0.1409
Rwork	0.140
R-free	0.16320
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.079	0.037	0.531
Rmeas	0.087	0.041	0.591
Rpim	0.034	0.016	0.253
Total number of observations	378050
Number of reflections	61376	3367	2873
<I/σ(I)>	6.5
Completeness [%]	97.9	99.1	92.4
Redundancy	6.2	6.2	4.9
CC(1/2)		0.998	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.2M Ammonium sulfate, 0.1M MES, 30% PEG5000 MME