. 2017 Jan 5;13(1):e1006090. doi: 10.1371/journal.ppat.1006090

Table 2. Data collection and refinement statistics for SpGH92 and NgtS.

	SpGH92 Mannose	NgtS NaI	NgtS Man₁GlcNAc	NgtS Man₅GlcNAc
Data collection statistics
Beamline	SSRL BL7-1	Home source	SSRL BL9-2	SSRL BL9-2
Wavelength	0.9753	1.54187	1.04007	0.98005
Spacegroup	P2₁2₁2₁	P2₁	P1	P2₁
Cell dimensions: a, b, c (Å)	130.0, 161.7, 208.4	60.91, 40.20, 93.89	39.99, 50.47, 107.89	104.18, 11.60, 105.84
Resolution (Å)	40.00–2.15 (2.19–2.15)^*	21.80–2.10 (2.21–2.10)^*	45.95–3.00 (3.16–3.00)^*	48.37–1.73 (1.82–1.73)^*
R_merge	0.103 (0.819)^*	0.126 (0.503)^*	0.137 (0.459)^*	0.036 (0.397)^*
I/σI	14.4 (2.6)^*	19.5 (5.1)^*	6.6 (2.3)^*	25.4 (4.0)^*
Completeness (%)	99.9 (98.7)^*	99.8 (99.6)^*	97.0 (97.0)^*	99.9 (99.9)^*
Redundancy	7.5 (7.4)^*	10.9 (10.5)^*	2.2 (2.1)^*	4.7 (4.6)^*
Refinement statistics
Total reflections	1786138	291180 (40192)^*	35594 (5086)^*	1095333 (158575)^*
Unique reflections	237386	26624 (3833)^*	16399 (2413)^*	234916 (34209)^*
R_work/R_free	19.7/22.4	21.1/26.1	22.9/28.1	18.2/22.0
No. of atoms
Protein	21991 (4 molecules)	3491 (1 molecule)	6884 (2 molecules)	14283 (4 molecules)
Ligands	4 (CA), 48 (BMA), 96 (GOL)	21 (IOD)	52 (CHO), 2 (BR)	280 (CHO), 35 (CD)
Solvent	1364 (H₂O)	227 (H₂O)	51 (H₂O)	2149 (H₂O)
Average B-factors (Å²)
Protein	36.3	20.1	39.5	29.0
Ligands	23.3 (CA), 39.0 (BMA), 49.5 (GOL)	38.3 (IOD)	40.2 (CHO), 65.4 (BR)	20.4 (CHO)
Solvent	36.6 (H₂O)	19.2 (H₂O)	18.9 (H₂O)	20.4 (H₂O), 40.3 (CD)
R.m.s. deviations
Bond lengths (Å)	0.009	0.010	0.004	0.019
Bond angles (°)	1.232	1.418	0.835	1.893
Ramachandran
Preferred (%)	97.4	96.7	93.5	97.8
Allowed (%)	2.2	3.1	5.8	2.0
Disallowed (%)	0.3 (8 residues)	0.2 (1 residue)	0.7 (5 residues)	0.2 (4 residues)

*Parentheses indicate values for the high-resolution reflection bins.