5TT3

Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with ethoxzolamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	42.980, 138.860, 168.180
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	39.893 - 2.200
R-factor	0.206
Rwork	0.202
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ygf
RMSD bond length	0.010
RMSD bond angle	1.435
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	168.180	39.893	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.028	0.491
Rmeas	0.081	0.034	0.599
Rpim	0.045	0.019	0.338
Total number of observations	282181	9054	41558
Number of reflections	96783
<I/σ(I)>	9.8	26	2.4
Completeness [%]	97.1	91	98.5
Redundancy	2.9	3.1	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	12% (w/v) PEG 1.5K, 100 mM di-basic ammonium citrate, 1 mM zinc chloride