2Q38

Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2007-01-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.200, 41.400, 72.200
Unit cell angles	90.00, 104.60, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.1841
Rwork	0.182
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oq5
RMSD bond length	0.005
RMSD bond angle	0.021
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	16649
<I/σ(I)>	13.5	3.4
Completeness [%]	93.2	61.7
Redundancy	2.4	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	2.5 M ammonium sulfate, 0.1 M tris hydrochloride, 0.3 M natrium chloride, 0.15 mM p-Chlormercuricbenzoic acid, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K