6YQT

CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-21
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.425, 41.484, 72.093
Unit cell angles	90.00, 104.28, 90.00

Refinement procedure

Resolution	35.670 - 1.500
Rwork	0.178
R-free	0.20560
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6equ
RMSD bond length	0.009
RMSD bond angle	1.552
Data reduction software	HKL-2000 (v714)
Data scaling software	SCALEPACK
Phasing software	CNS (1.3)
Refinement software	CNS (v1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.670	35.670	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.063	0.037	0.431
Rmeas	0.070	0.039	0.532
Rpim	0.029	0.014	0.304
Number of reflections	38111	2053	1552
<I/σ(I)>	21.6
Completeness [%]	97.2	99.9	79
Redundancy	4.8	8.6	2.3
CC(1/2)		0.998	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.3 M sodium citrate, 100 mM Tris-HCl