5TV3

Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with (E)-5-(((4-(tert-butyl)phenyl)sulfonyl)imino)-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

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	2014-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	41.560, 133.890, 166.600
Unit cell angles	90.00, 90.30, 90.00

Refinement procedure

Resolution	29.940 - 2.900
R-factor	0.1924
Rwork	0.187
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ygf
RMSD bond length	0.011
RMSD bond angle	1.651
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]	166.598	29.940	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.072	0.265
Rmeas	0.127	0.085	0.313
Rpim	0.067	0.044	0.164
Total number of observations	138343	4699	20623
Number of reflections	39929
<I/σ(I)>	8.3	14.1	4
Completeness [%]	98.8	96.5	99.7
Redundancy	3.5	3.7	3.5

Crystallization Conditions

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