1OQ5

CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	103
Detector technology	IMAGE PLATE
Collection date	2002-11-26
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.010, 41.070, 71.930
Unit cell angles	90.00, 104.20, 90.00

Refinement procedure

Resolution	10.000 - 1.500
R-factor	0.1291
Rwork	0.129
R-free	0.18400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cil
RMSD bond length	0.009
RMSD bond angle	2.100 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.093 *	0.311 *
Total number of observations	123343 *
Number of reflections	35103
<I/σ(I)>	18.8	2.8
Completeness [%]	91.5	37
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	4 *	Tris-HCl, NaCl, ammonium sulfate, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	5 (mg/ml)
2	1	reservoir	ammonium sulfate	2.5 (M)
3	1	reservoir	Tris-HCl	0.1 (M)	pH8.2
4	1	reservoir		0.3 (M)