3RQD

Ideal Thiolate-Zinc Coordination Geometry in Depsipeptide Binding to Histone Deacetylase 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	54.059, 88.302, 93.660
Unit cell angles	90.00, 101.62, 90.00

Refinement procedure

Resolution	39.784 - 2.143
R-factor	0.2037
Rwork	0.202
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wef
RMSD bond length	0.008
RMSD bond angle	1.098
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER ((CCP4))
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.140	2.140
Rmerge	0.127	0.543
Number of reflections	46258
<I/σ(I)>	10.8	2.8
Completeness [%]	98.8	98.3
Redundancy	4.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	294	0.1 M 2-(N-morpholino)ethanesulfonic acid (MES, pH 5.3), 4 mM tris(2-carboxyethyl)phosphine (TCEP), 1-6% PEG 35000, VAPOR DIFFUSION, HANGING DROP, temperature 294K