6YJN

Crystal structure of beta carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	P 64 2 2
Unit cell lengths	88.031, 88.031, 111.644
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.080 - 2.700
R-factor	0.2192
Rwork	0.213
R-free	0.32230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rxy
RMSD bond length	0.005
RMSD bond angle	1.454
Data reduction software	XDS
Data scaling software	Aimless (5.8.0258)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.490	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.280	8.711
Rmeas	0.288	8.953
Rpim	0.067	2.059
Number of reflections	7508	968
<I/σ(I)>	12.6
Completeness [%]	99.9
Redundancy	32.7
CC(1/2)	0.999	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	22% PEG 4000, 10% isopropanol, 100 mM HEPES pH 8.5 and 3% v/v 1,5-Diaminopentene di-HCl.