5HW3

Crystal structure of a beta lactamase from Burkholderia vietnamiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-11
Detector	RAYONIX MX-225
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	41.430, 69.420, 78.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.210 - 1.450
R-factor	0.1307
Rwork	0.129
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c6y
RMSD bond length	0.007
RMSD bond angle	1.054
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2264)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.065	0.030	0.374
Rmeas	0.071	0.032	0.418
Total number of observations	284886
Number of reflections	40687	547	2719
<I/σ(I)>	20.87	46.59	3.97
Completeness [%]	99.1	98.4	91
Redundancy	7		5
CC(1/2)	0.999	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	JCSG+ A1: 50% (v/v) PEG 400, 200mM Lithium Sulfate, 100mM Sodium Acetate/Acetic acid pH 4.5; 3mM MgCl2, 3mM UTP; BuviA.00104.a.B2 at 20mg/Ml; direct cryo; tray 267206a1; puck wmo4-4 aps21idf