4QJW

Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII 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	2011-11-19
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.815
Spacegroup name	P 1
Unit cell lengths	46.501, 66.762, 80.466
Unit cell angles	81.57, 84.21, 86.66

Refinement procedure

Resolution	39.820 - 1.550
R-factor	0.188
Rwork	0.185
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.021
RMSD bond angle	2.174
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]	41.655	41.650	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.036	0.319
Rmeas		0.060	0.440
Rpim		0.050	0.310
Total number of observations		7901	28364
Number of reflections	133601
<I/σ(I)>	41.6	153.1	1.7
Completeness [%]	96.8	95.4	92.2
Redundancy	1.9	1.9	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1M HEPES Sodium pH 7.5, 0.2M calcium chloride, 28% of PEG 400, VAPOR DIFFUSION, SITTING DROP, temperature 291K