6N36

Beta-lactamase from Chitinophaga pinensis

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	2018-11-08
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	40.137, 79.849, 85.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.780 - 1.450
R-factor	0.1576
Rwork	0.156
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aeb
RMSD bond length	0.013
RMSD bond angle	1.731
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.780	42.780	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.081	0.061	0.406
Rmeas	0.086	0.065	0.441
Rpim	0.028	0.022	0.162
Number of reflections	44676	2678	942
<I/σ(I)>	7.3		1.91
Completeness [%]	90.5	99.5	38.8
Redundancy	8.5	8.8	3.8
CC(1/2)		0.997	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.1 M Tris:HCl buffer, 0.1 M Tris:HCl pH 8.5