6SDT

HUMAN CARBONIC ANHYDRASE VII 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	2019-02-05
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	66.280, 89.360, 44.165
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.990 - 1.940
R-factor	0.1896
Rwork	0.188
R-free	0.22570
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6g4t
RMSD bond length	0.010
RMSD bond angle	1.809
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]	33.990	33.990	1.970
High resolution limit [Å]	1.940	5.260	1.940
Rmerge	0.084	0.038	0.539
Rmeas	0.092	0.041	0.630
Rpim	0.037	0.014	0.321
Number of reflections	20119	1116	969
<I/σ(I)>	12.5
Completeness [%]	99.9	99.3	99.8
Redundancy	5.9	7.8	3.6
CC(1/2)		0.999	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25% (W/V) POLYETHYLENE GLYCOL 3350, 0.2 M AMMONIUM ACETATE, 0.1 M TRIS-HCL,