3SAX

Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-{[(5-ethyl-2-pyrimidinyl)sulfanyl]acetyl}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	2010-11-12
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 1 21 1
Unit cell lengths	42.221, 41.172, 72.197
Unit cell angles	90.00, 104.20, 90.00

Refinement procedure

Resolution	35.490 - 1.100
R-factor	0.129
Rwork	0.126
R-free	0.15800
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.029
RMSD bond angle	2.524
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.172	41.170	1.150
High resolution limit [Å]	1.100	3.460	1.100
Rmerge		0.050	0.275
Total number of observations		39308	63186
Number of reflections	92709
<I/σ(I)>	15.5	11.9	2.6
Completeness [%]	93.4	98.9	79.2
Redundancy	7.2	12.2	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	298	0.1M Na-bicine pH 9, 2.6M Na-malonate pH 7.55, VAPOR DIFFUSION, SITTING DROP, temperature 298K