Table 1. Crystallographic statistics.

Values in parentheses are for the highest resolution shell.

Space group	I222
Unit-cell parameters (Å)	a = 81.6, b = 121.3, c = 105.7
Resolution range (Å)	97–2.5 (2.64–2.5)
No. of unique reflections	17795
Completeness	96.9 (98.7)
Redundancy	5.3 (5.3)
Wilson B factor (Å2)	56.8
〈I/σ(I)〉	14.3 (2.6)
Rmerge†	4.7 (49.2)
No. of protein residues	428
No. of water molecules	70
No. of AMP molecules	1
No. of oxalate molecules	1
No. of chloride ions	1
Rwork‡/Rfree§ (%)	21.7/28.4
R.m.s.d. from ideal values
Bond lengths (Å)	0.010
Angles (°)	1.160
Average B factors (Å2)
Overall	68.6
Side chain	69.1
Main chain	68.0
AMP	59.9
Oxalate	73.6
PEG	61.4
Chloride	61.0
Ramachandran plot analysis
Favourable	383 [92.5%]
Additionally allowed	7 [6.5%]
Outliers	4 [1%]

^† R _merge = , where I_i(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean value of I_i(hkl) for all i measurements.

^‡ R _work = , where F _obs is the observed structure-factor amplitude and F _calc is the structure-factor amplitude calculated from the model.

^§ R _free is the same as R _work except calculated with a subset (5%) of data that were excluded from refinement calculations.