6WI3

Histone deacetylases complex with peptide macrocycles

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-15
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97648
Spacegroup name	P 21 21 21
Unit cell lengths	92.162, 97.593, 139.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 2.350
R-factor	0.1995
Rwork	0.197
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxz
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18rc2_3793)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.800	2.420
High resolution limit [Å]	2.350	2.350
Number of reflections	52926	4539
<I/σ(I)>	8.7	1.2
Completeness [%]	100.0	100
Redundancy	7.4	7.5
CC(1/2)	0.993	0.516

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	40% (v/v) PEG600 and 100mM CHES pH 9.5