5NEE

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-10
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5406
Spacegroup name	P 1 21 1
Unit cell lengths	42.323, 41.240, 71.836
Unit cell angles	90.00, 104.28, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.186
Rwork	0.184
R-free	0.22230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.010
RMSD bond angle	1.431
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0073)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.800
High resolution limit [Å]	1.700	5.030	1.700
Rmerge	0.068	0.025	0.712
Rmeas	0.086	0.031	1.008
Total number of observations	61771
Number of reflections	25205	1061	3580
<I/σ(I)>	12.22	39.11	1.07
Completeness [%]	94.6	97.1	84.3
Redundancy	2.451	3.214	1.46
CC(1/2)	0.995	0.999	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	1.5 M sodium citrate, Tris 50 mM