5OGJ

Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976300
Spacegroup name	P 21 21 21
Unit cell lengths	56.445, 57.244, 159.782
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.890 - 1.060
R-factor	0.1343
Rwork	0.132
R-free	0.15500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hu1
RMSD bond length	0.024
RMSD bond angle	2.370
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.891	79.891	1.120
High resolution limit [Å]	1.060	3.360	1.063
Rmerge		0.032	0.324
Rmeas	0.052	0.039	0.421
Rpim	0.021	0.016	0.202
Number of reflections	229112
<I/σ(I)>	18.4	13.3	2.2
Completeness [%]	98.6	100	90.9
Redundancy	6	6.3	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5	291	Crystallization buffer: 0.1M ammonium citrate (pH 7), 0.1M sodium acetate (pH 4.5) and 26% PEG3350