4YGF

Crystal structure of the complex of Helicobacter pylori alpha-Carbonic Anhydrase with acetazolamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	41.780, 133.610, 166.540
Unit cell angles	90.00, 90.16, 90.00

Refinement procedure

Resolution	32.568 - 2.000
R-factor	0.1908
Rwork	0.187
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g7a
RMSD bond length	0.010
RMSD bond angle	1.424
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	166.539	32.568	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.056	0.247
Rmeas	0.113
Rpim	0.059	0.036	0.155
Total number of observations		12321	52686
Number of reflections	119874
<I/σ(I)>	7.7	12.7	3.6
Completeness [%]	97.6	92.8	92.6
Redundancy	3.4	3.3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% (w/v) PEG 1.5K, 200 mM di-basic ammonium citrate, 2 mM zinc chloride