5HX9

Crystal structure of Beta-lactamase from Burkholderia vietnamiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-20
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	41.500, 63.310, 99.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.040 - 1.800
R-factor	0.1567
Rwork	0.153
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w4q
RMSD bond length	0.009
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (dev_2299)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.040		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.053	0.022	0.524
Rmeas	0.056	0.023	0.576
Total number of observations	240692
Number of reflections	24922	330	1809
<I/σ(I)>	30.59	95.61	3.56
Completeness [%]	100.0	99.4	99.9
Redundancy	9.7
CC(1/2)	0.999	1.000	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Morpheus Screen E8: 0.12 M Ethylene Glycols (equimolar mix of di- tri- tetra- and penta-ethylene glycol) 0.1M Buffer System 2 pH 7.5 (Na Hepes and MOPS acid), 50% Precipitant mix 4 (25% MPD, 25% PEG1000, 25% PEG3350); BuamA.00078.a.B1.PS02512 at 52.5 mg/ml