Table 2.

Data collection and refinement statistics

Parameter	Result fora:
	Citrate-IPCT	Malonate-IPCT (apo)
PDB
Identification code no.	2XMH	2XME
Space group	P21212	P121
Unit cell dimensions
a, b, c (Å)	154.7, 83.9, 127.7	86.03, 127.55, 141.48
α, β, γ (°)	90.00, 90.00, 90.00	90.00, 90.56, 90.00
Data collectionb
Beamline	ESRF ID23-1	ESRF ID14-2
Wavelength (Å)	1.067	0.933
Resolution range (Å)	48.28–2.40 (2.53–2.40)	142.49–1.89 (1.99–1.89)
Total no. of observations	224,153 (32,846)	941,436 (58,133)
No. of unique observations	64,618 (9,409)	219,870 (29,484)
Rmerge (%)	5.0 (42.6)	12.6 (48.9)
Rpim (%)	2.8 (26.2)	6.6 (45.3)
Completeness (%)	98.8 (99.5)	90.3 (83.0)
Mean 〈I/σ(I)〉	13.4 (2.3)	10.1 (1.5)
Refinement statistics
Resolution range (Å)	35.14–2.40 (2.46–2.40)	27.67–1.89 (1.94–1.89)
Rwork/Rfree (%)	23.3/27.5	20.6/23.7
Geometry
RMSDc bonds (Å)	0.01	0.01
RMSD angles (°)	1.23	1.10
Ramachandran statistics
Residues in most favored regions (%)	94.9	98.3
Residues in allowed regions (%)	5.0	1.6
Residues in disallowed regions (%)	0.1	0.1
Mean B factors
Protein (Å2)	73.1	45.9
Solvent (Å2)	60.9	41.0

^aValues in parentheses refer to the highest-resolution shell.

^b

R_merge and R_pim were calculated with the following equations:

$$R_{\text{merge}}={\displaystyle {\sum }_{hkl}{\displaystyle {\sum }_i\left|I_i\left(hkl\right)-I\left(hkl\right)\right|/}{\displaystyle {\sum }_{hkl}{\displaystyle {\sum }_i{I}_i\left(hkl\right)}}}$$

and

$$R_{\text{pim}}={\displaystyle {\sum }_{hkl}{\left[1/\left(N-1\right)\right]}^{1/2}{\displaystyle {\sum }_i\left|I_i\left(hkl\right)-I\left(hkl\right)\right|/}{\displaystyle {\sum }_{hkl}{\displaystyle {\sum }_i{I}_i\left(hkl\right)}}}$$

Calculated with the program SCALA, R_merge and R_pim are indicators of the precision of the final merged and averaged data set, where I_i(hkl) is the observed intensity of the ith measurement, |I(hkl)| is the average intensity of multiple observations of symmetry-related reflections, and N is redundancy.

^cRMSD, root mean square deviation.