Table 1.

Summary of data collection and refinement statistics

Data collection	Unliganded PAE2072	AMP-bound PAE2072
Space group	P21212	P41212
Cell dimensions
a (Å), b (Å), c (Å)	57.8, 98.5, 51.6	55.7, 55.7, 336.4
Resolution (Å)	2.10	2.35
Rmerge# (%)	9.4 (45.2)	6.4 (37.3)
I/σI	17.7 (4.18)	9.79 (2.67)
Completeness (%)	96.8 (95.7)	93.7 (99.6)
Redundancy	6.3 (6.0)	2.6 (2.7)
Radiation wavelength (Å)	1.5418	1.00
Refinement
Resolution (Å)	51.50–2.10 (2.16–2.10)	18.91–2.35 (2.41–2.35)
Total no. working reflections	16361	19638
Total no. test reflections	873	1118
Rwork†/Rfree‡ (%)	19.7/24.3	23.9/29.4
No. atoms
Protein	2089	3984
Ligand/ion	39	195
Water	161	66
Average B-factors (Å2)
Protein	27.4	60.2
Ligand/ion	33.9	46.9
Water	33.6	45.5
R.M.S. deviations
Bond lengths (Å)	0.008	0.005
Bond angles	1.2º	1.1º
Ramachandran plot statistics (%)
Residues in most favored regions	95.7	96.7
Residues in additional allowed regions	4.3	3.3
Residues in generously allowed regions	0	0
Residues in disallowed regions	0	0
PDB ID	2RIH	2RIF

Values in parentheses are for the last shell.

^# $R_{\text{merge}}={\displaystyle \sum _{\mathit{hkl}}}{\displaystyle \sum _i}\mid I_i(\mathit{hkl})-\overline{I(\mathit{hkl})}\mid /{\displaystyle \sum _{\mathit{hkl}}}{\displaystyle \sum _i}{I}_i(\mathit{hkl})$

^†Rwork = Σ|F_obs − F_calc |/ΣF_obs

^‡R_free = Σ|F_obs − F_calc|/ΣF_obs, calculated using a random set containing 5% of reflections that were not included throughout refinement