3OYS

Human Carbonic Anhydrase II complexed with 2-{[4-AMINO-3-(3-HYDROXYPROP-1-YN-1-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL]METHYL}-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-08-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.404, 41.402, 72.053
Unit cell angles	90.00, 104.14, 90.00

Refinement procedure

Resolution	23.898 - 1.538
R-factor	0.1574
Rwork	0.157
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.472
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	1.600
High resolution limit [Å]	1.538	3.320	1.538
Rmerge	0.044	0.043	0.109
Number of reflections	36083
<I/σ(I)>	51.6
Completeness [%]	99.6	98.7	99.6
Redundancy	6.9	7.1	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.6M Sodium Citrate, 50mM Tris-Cl, detergent (Tween 20), pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K