3OYQ

Structure of Human Carbonic Anhydrase II complexed with 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-08-21
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.266, 41.351, 71.963
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	23.256 - 1.470
R-factor	0.1668
Rwork	0.166
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.442
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	1.520
High resolution limit [Å]	1.470	3.170	1.470
Rmerge	0.055	0.053	0.173
Number of reflections	40285
<I/σ(I)>	42.4
Completeness [%]	97.6	99.4	93.6
Redundancy	5	5.2	4.8

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