5TUO

Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor.

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)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	41.840, 136.920, 166.270
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	29.912 - 2.500
R-factor	0.229
Rwork	0.227
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ygf
RMSD bond length	0.011
RMSD bond angle	1.337
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	166.270	29.912	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.025	0.315
Rmeas	0.056	0.030	0.382
Rpim	0.030	0.017	0.212
Total number of observations	213336	6732	29364
Number of reflections	64612
<I/σ(I)>	16.6	37.4	3.7
Completeness [%]	99.8	97.4	99.7
Redundancy	3.3	3.3	3.1

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 ZnCl2