. Author manuscript; available in PMC: 2011 Jun 22.

Published in final edited form as: Biochemistry. 2010 Jun 22;49(24):5048–5056. doi: 10.1021/bi1005046

Table 1.

Data collection and refinement statistics

Structure	Wild-type Co²⁺-HDAC8-M334 complex	D101L Co²⁺-HDAC8-M334 complex	D101L Fe²⁺-HDAC8-M334 complex	D101L Mn²⁺-HDAC8-M334 complex
Resolution limits, Å	50 – 3.2	50 – 1.9	50 – 2.0	50 – 1.85
Energy/wavelength (eV/Å)	7725/1.6050	11,566/1.0720	11,566/1.0720	12,660/0.9793
Space group	P2₁	P2₁2₁2	P2₁2₁2	P2₁2₁2₁
Total/unique reflections	28,240/14,687	63,065/33,586	53,795/28,881	137,178/72,518
Completeness (%) (overall/outer shell)	98.3/90.9	97.5/85.4	98.7/90.5	99.0/98.0
R_merge^a (overall/outer shell)	0.132/0.441	0.049/0.492	0.064/0.254	0.099/0.406
I/σ(I) (overall/outer shell)	9.9/2.3	38/2.4	28.1/5.2	19.2/4.1
No. of reflections (work set/test set)	12,996/684	28,790/1,576	25,924/1,457	54,828/6,936
R/R_free^b	0.204/0.256	0.220/0.256	0.202/0.247	0.201/0.249
R.m.s. deviations
Bond lengths, Å	0.008	0.014	0.015	0.012
Bond angles, °	1.3	1.4	1.4	1.2

R_merge = Σ|I−〈I〉|/Σ|I|, where I is the observed intensity and 〈I〉 is the average intensity calculated for replicate data.

Crystallographic R factor, R = Σ||F_o|−|F_c||/Σ|F_o|, for reflections contained in the working set. Free R factor, R_free = Σ||F_o|−|F_c||/Σ|F_o|, for reflections contained in the test set excluded from refinement. |F_o| and |F_c| are the observed and calculated structure factor amplitudes, respectively.