5LLN

Crystal structure of human carbonic anhydrase isozyme XIII 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 P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.826606
Spacegroup name	P 21 21 21
Unit cell lengths	56.520, 57.334, 159.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.850 - 1.600
R-factor	0.1719
Rwork	0.168
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.022
RMSD bond angle	2.216
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]	159.708	159.708	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.053	0.279
Number of reflections	69410
<I/σ(I)>	19.8	9.2	2.7
Completeness [%]	99.9	99.9	99.9
Redundancy	13.1	12.4	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	Crystallization buffer: 0.1M ammonium citrate (pH 5) and 20% PEG4000