TABLE 2.

Summary of GlgE x-ray data for refinement and model parameters

r.m.s.d. is root mean square deviation and NA is not applicable.

Data set	Apo-GlgE	αCD-GlgE	mal-GlgE	αCD-mal-GlgE	βCD-mal-GlgE
Data collection
Space groupa	P212121	P41212	P212121	P212121	P212121
Cell parameters	a = 113.1, b = 113.0, c = 314.2 Å	a = b = 113.2, c = 314.5 Å	a = 113.8, b = 113.6, c = 315.7 Å	a = 113.9, b = 114.2, c = 315.6 Å	a = 113.3, b = 113.4, c = 315.0 Å
Beamlineb	I03	I02	I04	I04	I02
Wavelength	0.9709 Å	0.9795 Å	0.9763 Å	0.9763 Å	0.9795 Å
Resolution rangec	53.15 to 1.80 Å	71.35 to 2.30 Å	56.89 to 2.10 Å	63.99 to 2.20 Å	71.42 to 2.50 Å
	(1.90 to 1.80 Å)	(2.42 to 2.30 Å)	(2.21 to 2.10 Å)	(2.32 to 2.20 Å)	(2.64 to 2.50 Å)
Unique reflectionsc	351,739	85,772	236,917	206,349	140,547
Completenessc	95.0% (72.9%)	93.7% (66.0%)	99.5% (96.7%)	98.9% (93.2%)	99.8% (99.7%)
Redundancyc	7.6 (5.5)	14.3 (13.2)	7.3 (4.7)	5.4 (4.1)	4.9 (5.0)
Rmergec,d	0.110 (0.762)	0.088 (0.327)	0.121 (0.426)	0.151 (0.602)	0.143 (0.688)
Rmeasc,e	0.118 (0.840)	0.092 (0.340)	0.130 (0.482)	0.167 (0.692)	0.160 (0.767)
Mean I/σ(I)c	13.4 (2.1)	23.6 (7.9)	12.0 (3.2)	7.7 (2.1)	10.0 (2.3)
Wilson B value	21.6 Å2	33.2 Å2	26.1 Å2	33.8 Å2	42.4 Å2
Twin fractionf	0.39	0.04	0.36	0.27	0.17
Refinement
Reflections: working/freeg	333,972/17,659	81,357/4,301	224,955/11,847	195,790/10,447	133,513/6,958
Rworkh	0.231	0.173	0.204	0.208	0.191
Rfreeh	0.249	0.201	0.228	0.236	0.221
Ramachandran favored/allowedi	98.6/100.0%	98.7/100.0%	98.8/100.0%	98.7/100.0%	98.5/100.0%
Ramachandran outliersi	0	0	0	0	0
r.m.s.d. bond distances	0.013 Å	0.016 Å	0.015 Å	0.015 Å	0.014 Å
r.m.s.d. bond angles	1.34°	1.53°	1.44°	1.46°	1.45°
Twin fractionj	0.48	NA	0.49	0.45	0.49
Contents of model
Protein residues	4 × 649	2 × 649	4 × 649	4 × 649	4 × 649
Glucans	0	2 × αCD	4 × mal	4 × αCD; 4 × mal	4 × βCD; 4 × mal
Ethylene glycol	0	1	0	0	0
Water molecules	540	731	486	459	369
Average atomic displacement parameters (Å2)
Main chain atoms	25.0	47.1	28.6	32.7	31.8
Side chain atoms	25.6	49.2	29.1	33.9	32.5
Glucans		78.5	25.1	αCD: 69.3; mal: 28.3	βCD: 41.9; mal: 37.5
Ethylene glycol		49.8
Water molecules	20.2	44.9	21.7	24.4	21.4
Overall	25.2	48.3	28.7	33.5	32.1
PDB accession code	3zss	3zst	3zt5	3zt6	3zt7

^a Space group that was used for refinement.

^b I02, I03, I04 = beamlines at the Diamond Light Source (Oxfordshire, UK).

^c The figures in parentheses indicate the values for outer resolution shell.

^d R_merge = _{hkl i}|I_i(hkl) − 〈I(hkl)〉/_{hkl i}I_i(hkl), where I_i(hkl) is the ith observation of reflection hkl, and 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl.

^e R_meas = _hkl [N/(N − 1)]^1/2 _i|I_i(hkl) − 〈I(hkl)〉|/_{hkl i}I_i(hkl), where N is the number of observations of reflections hkl.

^f Data were as calculated by TRUNCATE (24).

^g The data sets were split into “working” and “free” sets consisting of 95 and 5% of the data, respectively. The free set was not used for refinement.

^h The R-factors R_work and R_free are calculated as follows: R = (|F_obs − F_calc|)/|F_obs| ×100, where F_obs and F_calc are the observed and calculated structure factor amplitudes, respectively.

ⁱ Data were calculated using MOLPROBITY (32).

^j Refined values were from REFMAC5 (29).