6K8X

Crystal structure of a class C beta lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1.2826
Spacegroup name	C 1 2 1
Unit cell lengths	133.160, 60.290, 56.215
Unit cell angles	90.00, 111.99, 90.00

Refinement procedure

Resolution	34.814 - 1.590
R-factor	0.1847
Rwork	0.183
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixh
Data scaling software	HKL-2000
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.620
High resolution limit [Å]	1.590	4.320	1.590
Rmerge	0.077	0.054	0.230
Rmeas	0.089	0.061	0.270
Rpim	0.043	0.028	0.138
Total number of observations	206207
Number of reflections	51126	2504	2646
<I/σ(I)>	18.9
Completeness [%]	91.9	87.4	96.8
Redundancy	4	4.7	3.7
CC(1/2)		0.993	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		295	0.1M sodium cacodylate pH 5.5, 0.2M sodium chloride, 35% polyethylene glycol 400