Table V.

Data Collection and Refinement Statistics

PDB code	E386G/Y341A/Q187A +C4; 4QLJ	E176Q/Y341A + C4; 4QLK	E176Q/Y341A/Q187A + C4; 4QLL
Beamline	BL13B1	BL13B1	BL13B1
Wavelength (Å)	1	1	1
Space group	P212121	P21	P212121
Unit cell parameters (Å, ˚)	a = 79.5	a = 63.7	a = 79.6
	b = 101.2	b = 79.5	b = 101.3
	c = 127.3	c = 102.0	c = 127.4
	α = β = γ = 90˚	α = γ = 90˚; β =98˚	α = β = γ = 90˚
No. of molecules per ASU	2	2	2
Resolution range (Å)	30–1.95 (2.02–1.95)	30-1.83 (1.90–1.83)	30–1.85 (1.92–1.85)
Completeness (%)	100.0 (100.0)	98.7 (92.8)	97.5 (96.4)
I/σ(I)	18.3 (4.4)	13.7 (2.0)	25.5 (4.9)
Rsym (%)a	10.3 (45.6)	8.4 (46.5)	7.7 (41.6)
Rfactor (%)b	17.5	15.3	16.2
Rfree (%)c	20.2	16.9	18.5
No. of amino-acid residues	944	944	944
No. of protein atoms	7586	7604	7596
No. of water molecules	835	839	839
Refined carbohydrate	Cellotetraose	Cellotetraose	Cellotetraose
No. of carbohydrate atoms	135	135	135
No. of other hetero atoms	35	35	35
Ramachandran statisticsd
Most favored regions (%)	89.1	89.3	90.0
R.m.s.d. bond distances (Å)	0.010	0.008	0.008
R.m.s.d. bond angle (˚)	1.28	1.28	1.31
Mean B factors (Å2)
All protein atoms	16.17	18.12	16.62
Waters	29.12	31.52	29.65
Hetero atoms	32.42	36.13	31.31
Carbohydrate atoms	36.78	39.74	33.05
Subsite −1 (A/B)	25.71/25.72	31.77/30.55	25.57/24.73
Subsite +1 (A/B)	26.97/27.81	34.36/33.89	29.69/31.15
Subsite +2 (A/B)	30.29/31.44	33.75/35.55	29.76/30.29
Subsite +3 (A/B)	42.05/40.81	34.20/37.59	30.97/32.63

Numbers in parentheses are outer shell parameters.

^aR_sym= Σ_hkl Σ_i |I_i(hkl) − <I(hkl)>|/ Σ_hkl Σ_i I(hkl).

^bR_factor=(Σ|F_o| − |F_c|/Σ|F_o|).

^cBased on 5% of the unique observations not included in the refinement.

^dRamachandran values were determined from PROCHECK.²⁵