5EHE

Crystal structure of human carbonic anhydrase isozyme II with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-20
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 1 21 1
Unit cell lengths	42.200, 41.026, 71.950
Unit cell angles	90.00, 104.00, 90.00

Refinement procedure

Resolution	19.890 - 1.500
R-factor	0.183
Rwork	0.180
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.024
RMSD bond angle	2.302
Data reduction software	MOSFLM
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]	20.511	20.510	1.580
High resolution limit [Å]	1.405	4.740	1.500
Rmerge	0.067	0.049	0.247
Rmeas	0.082	0.060	0.300
Rpim	0.036	0.030	0.130
Total number of observations	198008	5432	28955
Number of reflections	37863
<I/σ(I)>	20.2	42.9	4.3
Completeness [%]	98.5	95.7	97.7
Redundancy	5.2	4.4	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Crystallization buffer contains 0.1M sodium bicine (pH 9) and 2.6M sodium malonate (pH 7.5)