4KNJ

Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)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	2011-11-21
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.815
Spacegroup name	P 1 21 1
Unit cell lengths	41.988, 40.914, 71.339
Unit cell angles	90.00, 104.14, 90.00

Refinement procedure

Resolution	30.260 - 2.000
R-factor	0.171
Rwork	0.164
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.023
RMSD bond angle	1.940
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.260	30.260	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.084	0.317
Rmeas		0.110	0.390
Rpim		0.050	0.190
Total number of observations		1835	8009
Number of reflections	15098
<I/σ(I)>	6.7	9.2	3.7
Completeness [%]	94.3	89.7	92.5
Redundancy	3.9	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	2.2M sodium malonate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K