. Author manuscript; available in PMC: 2012 Oct 12.

Published in final edited form as: Structure. 2011 Sep 1;19(10):1485–1495. doi: 10.1016/j.str.2011.07.016

Table 1.

Crystallographic data collection and refinement statistics

	Brox	HD-PTP
Spacegroup	P6₃	P1
Unit cell (a, b, c) (Å)	189.2, 189.2, 49.5	37.5, 61.3, 80.6
(α, β, γ) (°)	90, 90, 120	85.9, 81.3, 88.0
Wavelength (Å)	1.075	1.033
Resolution (Å)	50–1.95	50–1.95
Last resolution shell (Å)	1.99–1.95	1.99–1.95
Number of reflections (total/unique)	439778/74479	174637/49890
Completeness (%)	99.8/100.0^*	97.2/89.5^*
I/σ(I)	12.8/2.7^*	25.2/3.3^*
Rmerge (%)^¶	11.0/54.7^*	8.8/35.7^*
Number of protein/hetero-atoms	3041/65	5764/45
Rmsd bond lengths	0.012 Å	0.007 Å
Rmsd bond angles	1.452°	0.94°
Rwork^¶¶	14.89 %	17.22 %
Rfree^‡‡	16.71 %	21.53 %
Ramachandran plot^**	97.3%/2.7%/0%/0 %	94.0%/6%/0%/0%
PDB code	3R9M	3RAU

Asterisked numbers correspond to the last resolution shell.

^¶

R_merge = Σ_h Σ_i |I_i(h) − <I(h)> |/Σ_hΣ_i I_i(h), where I_i(h) and <I(h)> are the ith and mean measurement of the intensity of reflection h.

^¶¶

R_work = Σ_h||F_obs (h)|−|F_calc (h)||/Σ_h|F_obs (h)|, where F_obs (h) and F_calc (h) are the observed and calculated structure factors, respectively. No I/σ cutoff was applied.

^‡‡

R_free is the R value obtained for a test set of reflections consisting of a randomly selected 5% subset of the data set excluded from refinement.

^**

Residues in core (most favorable), allowed, additional allowed, and disallowed regions of the Ramachandran plot as reported by Procheck.