4WUP

Crystal structure of human carbonic anhydrase isozyme I with 4-[(2-Hydroxyethyl)thio]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	2013-01-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 21 21 21
Unit cell lengths	63.332, 71.284, 120.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.360 - 1.750
R-factor	0.189
Rwork	0.185
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1CAB
RMSD bond length	0.020
RMSD bond angle	2.012
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.284	71.280	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.068	0.345
Rmeas	0.091	0.070	0.370
Rpim	0.025	0.020	0.100
Total number of observations	733336	23056	106147
Number of reflections	55864
<I/σ(I)>	16.6	28.2	6.3
Completeness [%]	100.0	99.9	100
Redundancy	13.1	11.8	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M ammonium acetate and 24% of PEG4000