6SDS

HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A SULFONAMIDE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-21
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.224, 41.241, 71.946
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	35.500 - 1.260
R-factor	0.1467
Rwork	0.146
R-free	0.17410
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6h29
RMSD bond length	0.011
RMSD bond angle	1.725
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.500	35.500	1.280
High resolution limit [Å]	1.260	3.420	1.260
Rmerge	0.054	0.031	0.399
Rmeas	0.061	0.034	0.498
Rpim	0.028	0.014	0.292
Number of reflections	64217	3383	2521
<I/σ(I)>	23.1
Completeness [%]	98.5	99.9	77.6
Redundancy	3.7	5.6	1.8
CC(1/2)		0.999	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.3 M SODIUM CITRATE, 60 mM TRIS-HCL