3HLJ

Crystal structure of human carbonic anhydrase isozyme II with 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-09-27
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.84230
Spacegroup name	P 1 21 1
Unit cell lengths	42.140, 40.927, 72.036
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	23.810 - 1.440
R-factor	0.178
Rwork	0.175
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nns
RMSD bond length	0.009
RMSD bond angle	1.245
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.456	1.520
High resolution limit [Å]	1.438	1.440
Rmerge	0.056	0.431
Total number of observations		22437
Number of reflections	42194
<I/σ(I)>	7.015	1.7
Completeness [%]	97.0	89.3
Redundancy	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Crystallization buffer was 0.1M sodium BICINE, pH9.0, 0.2M ammonium sulfate and 2M sodium malonate, pH7.0 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 298K