4WUQ

Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide

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	2013-05-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 21 21 21
Unit cell lengths	62.601, 71.204, 119.935
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.230 - 1.750
R-factor	0.176
Rwork	0.173
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1CAB
RMSD bond length	0.022
RMSD bond angle	2.099
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]	119.935	119.930	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.043	0.411
Rmeas	0.078	0.050	0.440
Rpim	0.021	0.010	0.120
Total number of observations	726651	22781	105824
Number of reflections	54897
<I/σ(I)>	21.4	39.7	7.3
Completeness [%]	100.0	100	100
Redundancy	13.2	11.8	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	291	Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M sodium acetate (pH 8.3), 28% of PEG3350.