Table 2. Refinement and validation statistics for the glucose isomerase models refined against structure factor amplitudes merged across all temperatures and at separate temperatures.

The RMSD values between models refined against data sets acquired at different temperatures and the deposited model refined against the temperature-averaged data set serve as confirmation of the isomorphism between different crystals. FOM values provide confirmation that the phase error is minimal.

	Multi-temperature glucose isomerase models					Averaged model
Temperature (K)	15	40	80	100	130	All merged together
Refinement
Resolution range (Å)	50.01–1.70	50.01–1.70	50.01–1.70	50.01–1.70	50.05–1.70	50.01–1.70
No. of unique reflections (test set)	46918 (2433)	48550 (2530)	48458 (2530)	47448 (2475)	48591 (2531)	48877 (2547)
Mean B-factor (Å2)	10.52	10.59	10.43	13.69	10.49	11.04
R work/R free (%)	12.79/15.39	12.77/15.10	12.83/15.30	12.64/15.20	13.02/15.71	12.60/15.07
FOM	0.9283	0.9319	0.9264	0.9333	0.9177	0.9315
R.m.s deviations
Bond lengths (Å)	0.009	0.009	0.009	0.009	0.009	0.009
Bond angle (°)	1.403	1.402	1.407	1.397	1.416	1.401
Estimated overall coordinate error based on R-free value (Å)	0.077	0.073	0.074	0.075	0.076	0.073
Estimated overall coordinate error based on maximum likelihood (Å)	0.040	0.040	0.040	0.039	0.041	0.039
Validation
Molprobity score	1.48	1.51	1.49	1.50	1.50	1.51
Molprobity clashscore	5.16	5.31	5.00	4.85	5.47	5.31
Ramachandran outliers (%)	0.3	0.3	0.3	0.3	0.3	0.3
Ramachandran favoured (%)	96.9	96.6	96.6	96.4	96.9	96.6
Non-isomorphism assessment
RMSD against the averaged model (Å)
All atoms	0.036	0.035	0.040	0.061	0.038	N/A
Protein atoms	0.029	0.029	0.036	0.043	0.033	N/A