5HAL

Crystal Structure of a putative 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	2015-12-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 21 3
Unit cell lengths	110.840, 110.840, 110.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.250 - 2.151
R-factor	0.1641
Rwork	0.163
R-free	0.18670
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.845
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.066	0.019	0.528
Rmeas	0.070	0.020	0.555
Total number of observations	135544
Number of reflections	12481	159	910
<I/σ(I)>	28.03	87.49	5.11
Completeness [%]	99.9	98.8	99.9
Redundancy	10.9		10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	290	BuviA.16002.a.B1.PS02517 at 19 mg/ml was mixed 1:1 with MCSG1(h4): 0.1 M sodium citrate:HCl, pH = 5.6, 20% (v/v) 2-propanol, 20% (w/v) PEG-400, harvested with 15% ethylene glycol in two steps.