5U0D

Identification of a New Zinc Binding Chemotype by Fragment Screening

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	2016-10-22
Detector	ADSC QUANTUM 210
Wavelength(s)	0.953700
Spacegroup name	P 1 21 1
Unit cell lengths	42.567, 41.341, 72.094
Unit cell angles	90.00, 104.47, 90.00

Refinement procedure

Resolution	41.300 - 1.590
R-factor	0.12045
Rwork	0.118
R-free	0.15449
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cq0
RMSD bond length	0.011
RMSD bond angle	1.516
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.300	1.610
High resolution limit [Å]	1.590	1.590
Number of reflections	32975
<I/σ(I)>	21.6	3.5
Completeness [%]	99.6	93.6
Redundancy	7.2	6.4
CC(1/2)	0.999	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8.3; concentrated CA II at ~10 mg mL-1 was set up with seeding; dry compound was added to crystals several days before harvesting and data collection