6NFD

beta-lactamase SHV-11 from Klebsiella pneumoniae strain NTUH-K2044

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	2018-12-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	50.158, 123.543, 124.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.880 - 1.170
R-factor	0.1188
Rwork	0.118
R-free	0.13490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mbf
RMSD bond length	0.010
RMSD bond angle	1.643
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.880	43.880	1.190
High resolution limit [Å]	1.170	3.180	1.170
Rmerge	0.100	0.061	0.678
Rmeas	0.105	0.064	0.785
Rpim	0.032	0.019	0.381
Number of reflections	128222	6863	5166
<I/σ(I)>	6.3		1.33
Completeness [%]	98.2	99.7	80
Redundancy	9.7	10.8	3.2
CC(1/2)		0.998	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	25% PEG 1500, 0.1 M SPG buffer