4QIY

Crystal structure of human carbonic anhydrase isozyme II 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	2012-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1
Unit cell lengths	73.594, 41.206, 84.047
Unit cell angles	90.00, 109.30, 90.00

Refinement procedure

Resolution	69.460 - 1.300
R-factor	0.155
Rwork	0.151
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.023
RMSD bond angle	2.286
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]	79.324	79.320	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.018	0.286
Rmeas	0.044	0.030	0.400
Rpim	0.022	0.010	0.200
Total number of observations	786555	25342	114646
Number of reflections	206964
<I/σ(I)>	13	29.9	3.4
Completeness [%]	90.3	92.7	89.6
Redundancy	3.8	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M sodium BICINE, pH 9, 0.2M ammonium sulfate, 2M sodium malonate pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K