6WJM

The crystal structure beta-lactamase from Desulfarculus baarsii DSM 2075

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	2018-10-25
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	39.722, 73.460, 42.923
Unit cell angles	90.00, 110.30, 90.00

Refinement procedure

Resolution	27.130 - 1.000
R-factor	0.1235
Rwork	0.123
R-free	0.14060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w4q
Data reduction software	HKL-3000
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	1.020
High resolution limit [Å]	1.000	2.710	1.000
Rmerge	0.061	0.044	0.258
Rmeas	0.067	0.048	0.300
Rpim	0.027	0.019	0.149
Total number of observations	589969
Number of reflections	109222	6036	2977
<I/σ(I)>	13.4
Completeness [%]	88.0	95.5	48.3
Redundancy	5.4	6.5	3.4
CC(1/2)		0.996	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	0.1M Sodium citrate, 20% 2-propanol, 20% PEG4000