6G9T

CRYSTAL STRUCTURE OF CMY-136 class C BETA-LACTAMASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98010
Spacegroup name	P 1 21 1
Unit cell lengths	60.580, 58.090, 100.080
Unit cell angles	90.00, 89.97, 90.00

Refinement procedure

Resolution	16.100 - 1.600
R-factor	0.236
Rwork	0.234
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zc2
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS (VERSION Jun 1, 2017 BUILT=20170923)
Data scaling software	Aimless (Version 0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.208	1.625
High resolution limit [Å]	1.597	1.597
Rmerge	0.092	0.671
Rmeas	0.105	0.760
Rpim	0.049	0.348
Number of reflections	87503	4345
<I/σ(I)>	9	2.1
Completeness [%]	95.0	96.3
Redundancy	4.2	4.4
CC(1/2)	0.994	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5, 20 % PEG 4000, 10 % Isopropanol