6BC9

Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2016-08-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	42.800, 42.100, 72.700
Unit cell angles	90.00, 104.60, 90.00

Refinement procedure

Resolution	? - ?
Structure solution method	MOLECULAR REPLACEMENT
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	1.860	1.660
High resolution limit [Å]	1.630	1.800	1.630
Rmerge	0.079	0.324	0.333
Number of reflections	30115
<I/σ(I)>	18.6	4	5
Completeness [%]	95.3	78.8	83.5
Redundancy	6.1	2.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.6 M sodium citrate, 50 mM TRIS pH 8.0
1	VAPOR DIFFUSION, SITTING DROP		293	1.6 M sodium citrate, 50 mM TRIS pH 8.0