1XQ0

Structure of human carbonic anhydrase II with 4-[(3-bromo-4-O-sulfamoylbenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]-triazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	298
Detector technology	CCD
Collection date	2004-02-28
Detector	ADSC QUANTUM 4
Wavelength(s)	1.488
Spacegroup name	P 21 21 21
Unit cell lengths	42.551, 72.656, 75.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.270 - 1.760
R-factor	0.196
Rwork	0.194
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1UGG.pdb with alanine-65 (wild-type sequence)
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.760	1.760
Rmerge	0.098	0.531
Number of reflections	23147
<I/σ(I)>	17.5	8.5
Completeness [%]	97.0	95.5
Redundancy	5.7	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1M Tris-HCl, 1mM zinc(II) sulfate, 2.485M ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K