3SBH

Crystal structure of human carbonic anhydrase isozyme II with 4-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-11-14
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.8174
Spacegroup name	P 1 21 1
Unit cell lengths	42.093, 41.090, 71.839
Unit cell angles	90.00, 104.17, 90.00

Refinement procedure

Resolution	25.230 - 1.650
R-factor	0.178
Rwork	0.172
R-free	0.22800
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.029
RMSD bond angle	2.335
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]	28.550	28.550	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.058	0.035	0.278
Total number of observations		5303	31050
Number of reflections	28165
<I/σ(I)>	30.7	14.5	2.1
Completeness [%]	97.7	93.8	96.8
Redundancy	7.6	5.9	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	298	0.1M Na-bicine pH 9, 2M Na-malonate pH 7.55, VAPOR DIFFUSION, SITTING DROP, temperature 298K