3SAP

Crystal structure of human carbonic anhydrase isozyme II with 4-{[(5-butyl-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	42.019, 40.956, 71.742
Unit cell angles	90.00, 104.08, 90.00

Refinement procedure

Resolution	28.890 - 1.750
R-factor	0.182
Rwork	0.182
R-free	0.22900
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.015
RMSD bond angle	1.487
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]	30.360	30.360	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.058	0.032	0.266
Total number of observations		4437	25158
Number of reflections	23825
<I/σ(I)>	30.3	19.2	2.4
Completeness [%]	99.0	94.6	98.6
Redundancy	7.2	5.8	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	2.3M Na-bicine pH 9, 2.3M Na-malonate pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K