Table 1. Data-collection, refinement and model details.

	Condition 1	Condition 2
Data collection
Space group	P21	P3121
Resolution range ()	39.21.7 (1.761.70)	45.71.9 (1.931.90)
No. of unique reflections	20138	20089
Average multiplicity	3.5 (2.7)	8.8 (4.2)
Completeness (%)	95.8 (77.7)	99.3 (99.5)
Mean I/(I)	4.6 (1.2)	22.5 (0.9)
R merge †	0.137 (0.51)	0.094 (0.894)
Refinement
Resolution limits ()	39.21.7	45.71.9
No. of reflections	20126	20089
R work	0.226	0.195
R free	0.251	0.222
No. of non-H atoms
Protein	1644	1644
Malonic acid	1
Water	241	111
Average B (2)
Wilson	16	31
All atoms	22	35
Solvent	29	41
R.m.s. deviations from ideal values‡
Bond lengths ()	0.01	0.01
Bond angles ()	1.11	1.08
Ramachandran plot§
Favored (%)	97.6	97.1
Allowed (%)	2.4	2.9
Disallowed (%)	0	0
Rotamer outliers (%)	0.6	0
Clashscore	5.3	8.1

^† R _merge = , where I _i(hkl) is the ith observation of reflection hkl, while I(hkl) is its mean intensity.

^‡Engh Huber (1991 ▶).

^§Chen et al. (2010 ▶).