5MSA

Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)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)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	77.170, 74.157, 91.559
Unit cell angles	90.00, 108.85, 90.00

Refinement procedure

Resolution	67.640 - 1.200
R-factor	0.1445
Rwork	0.141
R-free	0.17790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ll9
RMSD bond length	0.022
RMSD bond angle	2.225
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]	73.032	73.032	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge		0.069	0.195
Rmeas	0.068
Rpim	0.026
Total number of observations	2029753
Number of reflections	294981
<I/σ(I)>	19.9	5.7	3.7
Completeness [%]	97.2	99.6	94.4
Redundancy	6.9	6.7	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	291	Crystallization buffer: 0.1M ammonium citrate (pH 7.2), 0.2 M ammonium sulfate and 26% PEG4000