4HT0

Crystal structure of human carbonic anhydrase isozyme II with the inhibitor.

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	2011-11-16
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.815
Spacegroup name	P 1 21 1
Unit cell lengths	42.018, 40.898, 71.604
Unit cell angles	90.00, 104.04, 90.00

Refinement procedure

Resolution	19.800 - 1.600
R-factor	0.172
Rwork	0.168
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.029
RMSD bond angle	2.562
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.800	19.800	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.061	0.051	0.123
Total number of observations		4117	34420
Number of reflections	30222
<I/σ(I)>	21.8	12.6	5.3
Completeness [%]	96.5	75.8	97
Redundancy	7.5	5.2	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 291K