3OY0

Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-YLAMINO)-3-METHOXYPHENYL)PIPERIDIN-4-OL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-08-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.235, 41.331, 72.028
Unit cell angles	90.00, 104.15, 90.00

Refinement procedure

Resolution	20.666 - 1.600
R-factor	0.1578
Rwork	0.156
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.013
RMSD bond angle	1.474
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.6.3_467)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.077	0.077	0.159
Number of reflections	28795
<I/σ(I)>	38
Completeness [%]	89.7	82	89.5
Redundancy	2.5	2.8	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.6M Sodium Citrate, 50mM Tris-Cl, detergent (Tween20), pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K