5DOH

Crystal structure of human carbonic anhydrase isozyme II with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1
Unit cell lengths	42.162, 41.157, 71.854
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	69.660 - 1.050
R-factor	0.147
Rwork	0.144
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.022
RMSD bond angle	2.307
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.661	69.660	1.110
High resolution limit [Å]	1.050	3.320	1.050
Rmerge		0.024	0.271
Rmeas	0.044	0.030	0.380
Rpim	0.023	0.020	0.190
Total number of observations	735878	23431	103595
Number of reflections	195453
<I/σ(I)>	17.1	44.6	3.7
Completeness [%]	89.4	92.9	86.7
Redundancy	3.8	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate