Table 2. X-ray crystallographic data.

Q425 Crystal	EDTA	Calcium	Barium
Data collection
Space group	P43212	P43212	P43212
Unit cell dimensions, Å	a = b = 97.7 c = 112.0	a = b = 97.2 c = 111.0	a = b = 97.2 c = 110.3
No. of molecules per ASU	1	1	1
Wavelength, Å	1.5418	1.5418	1.5418
Resolution, Å	20–2.5	20–2.9	20–2.8
Completeness,* %	94.4 (78.8)	92.0 (82.8)	97.4 (78.0)
No. of total reflections	70,089	61,311	50,884
No. of unique reflections	18,319	10,984	12,855
I/σ*	7.3 (2.9)	17.1 (2.0)	5.5 (2.2)
Rsym*†	0.098 (0.26)	0.21 (0.83)	0.13 (0.35)
Refinement statistics (|F| > 0σ)
Resolution, Å	20–2.5	20–2.9	20–2.8
Rcryst,‡ %	20.8	21.4	21.1
Rfree,ठ%	24.9	29.6	26.9
Rmsd bond length, Å	0.0066	0.0077	0.0071
Rmsd bond angles, °	1.37	1.55	1.43
Average B factor, Å2	31.0	71.1	41.6
Ramachandran favored,¶ %	95.22	88.07	90.21
Ramachandran allowed,¶ %	99.52	97.14	99.05

^*Values in parentheses are for the highest resolution shell

^†R_sym = Σ|I–〈I〉|/Σ〈I〉, where I is the observed intensity, and 〈I〉 is the average intensity of multiple observations of symmetry related reflections

^‡R = Σ_hkl||F_obs|–|F_calc||/Σ_hkl|F_obs|

^§R_free is calculated from 5% of the reflections excluded from refinement

^¶Calculated from ref. 36; see also http://kinemage.biochem.duke.edu