5UMC

Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-07
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00800
Spacegroup name	P 1 21 1
Unit cell lengths	42.485, 41.498, 72.280
Unit cell angles	90.00, 104.42, 90.00

Refinement procedure

Resolution	41.500 - 2.150
R-factor	0.19944
Rwork	0.196
R-free	0.26112
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cq0
RMSD bond length	0.014
RMSD bond angle	1.658
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.500	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.225	0.793
Rpim	0.112	0.396
Number of reflections	13493	1034
<I/σ(I)>	5.7	2
Completeness [%]	99.3	92.4
Redundancy	5	4.8
CC(1/2)	0.978	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	concentrated CA II at ~10 mg/mL was set up in SD-2 plates (Molecular Dimensions) with the following ratio of protein plus reservoir plus seeds: 250 nL + 225 nL + 25 nL. The plate was incubated at 8 C and the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8.3. Dry compound was added to the crystallization drop after crystals had formed and several days before data were collected.