2NNO

Structure of inhibitor binding to Carbonic Anhydrase II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.280, 41.361, 72.135
Unit cell angles	90.00, 104.50, 90.00

Refinement procedure

Resolution	100.000 - 1.010
R-factor	0.122
R-free	0.14800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cba
RMSD bond length	0.015
RMSD bond angle	0.031
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.050
High resolution limit [Å]	1.010	1.010
Rmerge	0.064	0.345
Number of reflections	120621
<I/σ(I)>	13.7	2
Completeness [%]	95.4	71.7
Redundancy	3.4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.7	277	(NH4)2SO4, Tris, pH 7.7, vapor diffusion, temperature 277K
1	VAPOR DIFFUSION	7.7	277	(NH4)2SO4, Tris, pH 7.7, vapor diffusion, temperature 277K