4QJ0

Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	77.510, 74.242, 91.416
Unit cell angles	90.00, 108.87, 90.00

Refinement procedure

Resolution	67.800 - 1.550
R-factor	0.18456
Rwork	0.180
R-free	0.22473
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.023
RMSD bond angle	2.237
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]	86.501	86.500	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.054	0.371
Number of reflections	141122
<I/σ(I)>	13.1	5.6	1.8
Completeness [%]	99.4	99.4	99.7
Redundancy	5.2	5.1	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M ammonium citrate pH 7.0, 0.2M ammonium sulfate, 26% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K