Table 2. Data Collection and Refinement Statistics.

	G117E HDAC8–TSA complex	D233G-Y306FHDAC8–substrate complex	P91L-Y306FHDAC8–substrate complex
Unit cell
space group symmetry	P21	P212121	P212121
a, b, c (Å)	52.2, 83.0, 98.5	83.0, 97.9, 104.7	82.3, 98.0, 105.9
α, β, γ (deg)	90, 102.8, 90	90, 90, 90	90, 90, 90
Data collection
wavelength (Å)	1.075	1.075	1.075
resolution limits (Å)	49.8–2.90	44.4–1.42	44.5–2.01
total/unique reflections	60436/18263	2004072/159962	548533/57560
Rmergea,b	0.145 (0.469)	0.072 (1.112)c	0.135 (1.153)c
I/σ(I)a	8.3 (2.7)	28.5 (2.5)	13.2 (2.1)
redundancya	3.3 (3.3)	12.5 (11.4)	9.5 (9.1)
completeness (%)a	99.9 (99.8)	99.9 (100)	99.9 (98.8)
Refinement
reflections used in refinement/test set	18247/934	159859/8011	57481/2915
Rcrystd	0.193	0.146	0.175
Rfreee	0.228	0.167	0.206
protein atomsf	5527	6029	5676
water moleculesf	17	819	272
ligand moleculesf	2	2	2
Zn2+ ionsf	2	2	2
K+ ionsf	4	4	4
glycerol moleculesf	-	1	-
R.m.s. deviations from ideal geometry
bonds (Å)	0.003	0.009	0.003
angles (°)	0.6	1.3	0.7
dihedral angles (°)	13	12	11
Ramachandran plot(%)g
allowed	89.9	90.7	90.2
additionally allowed	9.8	9.3	9.8
generously allowed	0.2	-	-
disallowed	0.2	-	-
PDB accession code	5D1B	5D1C	5D1D

^aValues in parentheses refer to the highest shell of data.

^bR_merge= Σ|I_h - 〈I〉_h|/ΣI_h, where 〈I〉_h is the average intensity calculated from replicate reflections.

^cGiven the high redundancy for the outer shells of these data sets, R_pim is a more appropriate measure of the data quality than R_merge.⁵² R_pim=0.029 (0.490) and 0.048 (0.376) for D233G-Y306F HDAC8 and P91L-Y306F HDAC8, respectively.

^dR_cryst=Σ‖F_o| - |F_c||/Σ|F_o| for reflections contained in the working set; |F_o|and|F_c|are the observed and calculated structure factor amplitudes, respectively.

^eR_free=Σ‖F_o| - |F_c||/Σ|F_o| for reflections contained in the test set held aside during refinement.

^fPer asymmetric unit.

^gCalculated with PROCHECK version 3.4.4.