6WHQ

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]	293
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	92.442, 97.301, 138.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.650 - 2.350
R-factor	0.1979
Rwork	0.196
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxz
RMSD bond length	0.002
RMSD bond angle	0.456
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17rc1_3605)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.650	2.420
High resolution limit [Å]	2.350	2.350
Rmerge	0.185	1.652
Number of reflections	52747	4539
<I/σ(I)>	10	1.2
Completeness [%]	100.0	100
Redundancy	7.4	7.5
CC(1/2)	0.996	0.574

Crystallization Conditions

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