4QJP

Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 21 21 21
Unit cell lengths	56.043, 57.544, 159.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.130 - 1.620
R-factor	0.172
Rwork	0.168
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.025
RMSD bond angle	2.441
Data reduction software	XDS
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]	159.521	159.520	1.710
High resolution limit [Å]	1.620	5.120	1.620
Rmerge		0.033	0.141
Rmeas		0.040	0.170
Rpim		0.020	0.070
Total number of observations		14386	43832
Number of reflections	65652
<I/σ(I)>	26.3	45.2	8.1
Completeness [%]	98.5	100	90
Redundancy	6.5	6.2	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1M sodium citrate (pH 5.5), 0.1M sodium acetate (pH 4.5), 26% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K