4WR7

Crystal structure of human carbonic anhydrase isozyme I 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	2013-05-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 21 21 21
Unit cell lengths	62.353, 72.034, 121.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.910 - 1.500
R-factor	0.199
Rwork	0.195
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1CAB
RMSD bond length	0.023
RMSD bond angle	2.368
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	121.110	121.110	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.037	0.374
Rmeas	0.069	0.040	0.410
Rpim	0.019	0.010	0.130
Total number of observations	1093283	36953	98596
Number of reflections	85187
<I/σ(I)>	17	37.7	4.2
Completeness [%]	96.8	99.9	79.1
Redundancy	12.8	12.2	9.9

Crystallization Conditions

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