5VGY

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	2017-02-09
Detector	ADSC QUANTUM 210
Wavelength(s)	0.953700
Spacegroup name	P 1 21 1
Unit cell lengths	42.454, 41.654, 72.045
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	41.600 - 1.390
R-factor	0.11501
Rwork	0.113
R-free	0.15646
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cq0
RMSD bond length	0.018
RMSD bond angle	1.906
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]	41.600	1.420
High resolution limit [Å]	1.390	1.390
Rmerge	0.071	0.757
Rpim	0.028	0.300
Number of reflections	47924	2295
<I/σ(I)>	18.1	2.6
Completeness [%]	97.5	93.7
Redundancy	7.4	7.1
CC(1/2)	0.999	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	281	concentrated CA II at 10 mg/mL was set up with microseeding over 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8.3 at 8 C in 250 nL plus 225 nL plus 25 nL (seeds) ratio.