6WHO

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	92.541, 97.482, 138.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.200
R-factor	0.1862
Rwork	0.184
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxz
RMSD bond length	0.002
RMSD bond angle	0.480
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]	4874.000	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.178	1.417
Number of reflections	64445	4467
<I/σ(I)>	10.5	1.4
Completeness [%]	100.0	100
Redundancy	7.3	6.8
CC(1/2)	0.995	0.541

Crystallization Conditions

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