4HU1

Crystal structure of human carbonic anhydrase isozyme XIII 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	FLAT PANEL
Collection date	2011-11-15
Detector	MAR555 flatpanel detector
Wavelength(s)	0.815
Spacegroup name	P 21 21 21
Unit cell lengths	56.270, 57.386, 159.552
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.178 - 1.950
R-factor	0.175
Rwork	0.169
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.024
RMSD bond angle	2.026
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]	40.178	40.178	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.135	0.088	0.486
Total number of observations		8572	41262
Number of reflections	38614
<I/σ(I)>	9	5.6	1.5
Completeness [%]	100.0	99.5	100
Redundancy	7.3	6.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1M sodium citrate pH5.5, 0.1M sodium acetate pH4.5 and 26% of PEG4000 , VAPOR DIFFUSION, SITTING DROP, temperature 291K