Structural characterization of CA1462, the Candida albicans thiamine pyrophosphokinase

BMC Structural Biology

Table 1 X-ray data collection (ESRF) and refinement statistics

Data collection	TPK Thiamine-PNP	TPK Thiamine
Beam line	ID29	BM30A
Wavelength (Å)	0.98	0.954
Space group	P1	P1
Unit cell (Å)	a = 50.825 b = 60.331 c = 63.722	a = 51.309 b = 60.696 c = 64.831
100 K	α = 66.144 β = 89.941 γ = 65.067	α = 65.937 β = 89.858 γ = 64.868
Resolution range (Å)(highest resolution shell)	29.45 to 1.96(2.03 to 1.96)	50.19 to 2.1(2.21 to 2.1)
Observations	70690 (104)	68171 (8700)
Unique reflections	35345 (52)	33349 (4258)
Multiplicity¹	1.9 (1.0)	2 (2)
Completeness¹	92.8 (60.3)	96.1 (85.4)
<I/σI>^1,2	14.5 (3.8)	7.9 (7.1)
R_sym (%)^1,3	3.5 (19.5)	4.7 (8.3)
Refinement	2G9Z	2HH9
R_cryst (%)⁴	18.7 (31)	18.1 (21)
R_free (%)	23.6 (33)	25.4 (26)
Δ_bond (Å)	0.022	0.05
Δ_angle (°)	1.934	1.2
N° Protein atoms	4776	4786
N° water	520	660
N° Heterogen atoms	62	40
Average B factor (Å²)	26.9	26.2
Protein main chain	26	25.9
Water	41	45.8
Ligand	18.1	20.4
Mg²⁺	23.58	8.4
PO₄	31.6
Cl^-	29.8
Ramachandran plot (%)
Most favored	79.2	76.0
Allowed	9.0	11.8
Generously allowed	0.3	0.3
Disallowed regions	0.3	0.3

¹ values in parentheses are for the highest resolution shell.
² < I/σI>, is the mean signal to noise ratio, where I is the integrated intensity of a measured reflection and σ is the estimated error in the measurement.
³ R_sym= ∑_h∑_i|I_{h, i}- ⟨I_h⟩|/∑_h∑_i|I_{h, i}, where I is the integrated intensity of reflection h having i observations and ⟨I_h⟩ is the mean recorded intensity of reflection h over multiple recording.
⁴ R_cryst = ∑||F_o|-|F_c||/∑|F_o|, where F_o are observed and F_c calculated structure factor amplitudes. R_free is calculated from a randomly chosen 9.9% of reflections.

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