2NNG

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)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	42.289, 41.440, 71.975
Unit cell angles	90.00, 104.56, 90.00

Refinement procedure

Resolution	70.000 - 1.200
R-factor	0.132
R-free	0.16500
Structure solution method	AB INITIO
RMSD bond length	0.013
RMSD bond angle	0.030
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]	70.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.076	0.270
Number of reflections	74655
<I/σ(I)>	12.4	2.57
Completeness [%]	98.8	95.3
Redundancy	3.3	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