5E2M

Crystal structure of human carbonic anhydrase isozyme I with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 21 21 21
Unit cell lengths	63.264, 71.710, 119.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.520 - 1.410
R-factor	0.185
Rwork	0.182
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cab
RMSD bond length	0.028
RMSD bond angle	2.667
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]	119.722	119.720	1.490
High resolution limit [Å]	1.410	4.460	1.410
Rmerge		0.031	0.216
Rmeas	0.040	0.040	0.240
Rpim	0.011	0.010	0.080
Total number of observations	1326865	44715	125807
Number of reflections	103444
<I/σ(I)>	34.4	78.5	7.7
Completeness [%]	98.0	100	86.7
Redundancy	12.8	12.3	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	291	Crystallization buffer contains 0.1M TrisHCl (pH 8.5), 0.2M ammonium acetate, 28% of PEG4000