5TT8

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

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	41.240, 134.400, 165.280
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	41.320 - 2.400
R-factor	0.2031
Rwork	0.198
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ygf
RMSD bond length	0.011
RMSD bond angle	1.550
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]	165.280	42.605	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.046	0.319
Rmeas	0.096	0.058	0.398
Rpim	0.056	0.035	0.234
Total number of observations	129205	3764	18609
Number of reflections	55072
<I/σ(I)>	8	17.8	2.7
Completeness [%]	78.3	68.5	81.1
Redundancy	2.3	2.4	2.2

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