6YQU

CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 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	42.302, 41.331, 72.234
Unit cell angles	90.00, 104.35, 90.00

Refinement procedure

Resolution	35.588 - 1.478
Rwork	0.174
R-free	0.19280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6equ
RMSD bond length	0.008
RMSD bond angle	1.549
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]	35.588	35.588	1.510
High resolution limit [Å]	1.478	4.020	1.478
Rmerge	0.055	0.024	0.368
Rmeas	0.063	0.026	0.442
Rpim	0.030	0.011	0.239
Number of reflections	39321	2134	1608
<I/σ(I)>	19.9
Completeness [%]	96.6	99.8	80.6
Redundancy	3.9	5.4	2.8
CC(1/2)		0.999	0.822

Crystallization Conditions

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