3SBI

Crystal structure of human carbonic anhydrase isozyme II with 4-[(2-pyrimidinylsulfanyl)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	42.348, 41.314, 72.240
Unit cell angles	90.00, 104.25, 90.00

Refinement procedure

Resolution	20.660 - 1.400
R-factor	0.138
Rwork	0.133
R-free	0.18300
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.029
RMSD bond angle	2.234
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.680	20.680	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.043	0.018	0.344
Total number of observations		8744	40332
Number of reflections	46467
<I/σ(I)>	25.2	31.5	2
Completeness [%]	97.1	98.1	95.7
Redundancy	6	5.6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	293	0.1M Na-bicine pH 9, 2M Na-malonate pH 7.55, VAPOR DIFFUSION, temperature 293K