4WW6

Crystal structure of human carbonic anhydrase isozyme II 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	2013-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	42.214, 41.026, 71.774
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	40.910 - 1.060
R-factor	0.131
Rwork	0.128
R-free	0.15100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.024
RMSD bond angle	2.417
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]	69.554	69.550	1.120
High resolution limit [Å]	1.060	3.350	1.060
Rmerge		0.031	0.350
Rmeas	0.050	0.040	0.430
Rpim	0.019	0.010	0.170
Total number of observations	676004	23735	75329
Number of reflections	102717
<I/σ(I)>	17.9	48.2	4.1
Completeness [%]	95.4	99.2	83
Redundancy	6.6	6.7	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.25 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate