4QJX

Crystal structure of human carbonic anhydrase isozyme XIII with 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	2011-11-20
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.815
Spacegroup name	P 43 21 2
Unit cell lengths	56.822, 56.822, 159.608
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.530 - 1.950
R-factor	0.195
Rwork	0.190
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.018
RMSD bond angle	1.890
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.822	56.820	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.040	0.537
Rmeas		0.040	0.570
Rpim		0.010	0.150
Total number of observations		8319	40195
Number of reflections	19979
<I/σ(I)>	20.9	37.1	5.8
Completeness [%]	100.0	99.9	100
Redundancy	14	11	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1M sodium citrate (pH 5.5), 0.2M sodium acetate (pH 4.5), 28% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K