5E2N

Crystal structure of human carbonic anhydrase isozyme XIII 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 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 21 21 21
Unit cell lengths	56.087, 57.597, 159.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.180 - 1.530
R-factor	0.18
Rwork	0.176
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qsj
RMSD bond length	0.024
RMSD bond angle	2.357
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]	57.597	57.600	1.610
High resolution limit [Å]	1.530	4.840	1.530
Rmerge		0.041	0.291
Rmeas	0.059	0.050	0.360
Rpim	0.023	0.020	0.150
Total number of observations	506810	17080	54154
Number of reflections	78022
<I/σ(I)>	18.8	37.9	4.5
Completeness [%]	98.7	100	91.4
Redundancy	6.5	6.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	Crystallization buffer: 0.1M sodium citrate (pH 5.5), 0.1M sodium acetate (pH 4.5) and 26% PEG4000.