5OHH

Crystal structure of human carbonic anhydrase isozyme XIII 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	2016-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976200
Spacegroup name	P 21 21 21
Unit cell lengths	56.501, 57.419, 159.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.040 - 1.420
R-factor	0.1593
Rwork	0.157
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lln
RMSD bond length	0.026
RMSD bond angle	2.481
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]	56.501	56.501	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.029	0.409
Rmeas	0.063	0.033	0.445
Rpim	0.017	0.009	0.125
Total number of observations	1305377
Number of reflections	99072
<I/σ(I)>	26.5	17.6	1.9
Completeness [%]	100.0	100	100
Redundancy	13.2	12.3	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5	291	Crystallization buffer: 0.1M sodium citrate (pH 5.5), 0.1M sodium acetate (pH 4.5) and 26% PEG4000