Table 1.

Data collection and refinement statistics for azaUMP complexes of MtOMPDC mutants

	S127G	S127A	S127P	I96S	I96T	L123N	L123S	V155S
Data collection
Space group	P21	P21	P41	P21	P21	P21	P21	P21
No. of molecules	2	2	2	2	2	2	2	2
in asym. unit
Cell dimensions
a (Å)	59.78	59.71	56.67	59.79	59.78	59.78	59.77	59.71
b (Å)	63.64	63.60	56.67	64.09	63.95	64.14	64.04	63.83
c (Å)	61.12	61.20	125.95	61.60	61.64	61.61	61.61	61.70
β (°)	115.20	115.19		115.60	115.47	115.55	115.50	115.22
Resolution (Å)	1.45	1.32	1.30	1.30	1.3	1.3	1.3	1.3
No. of unique	68702	96918	91113	99507	97354	101238	97097	92236
reflections
Rmerge	0.064	0.059	0.071	0.092	0.083	0.083	0.074	0.069
Completeness (%)	93.4	99.8	93.6	96.3	94.6	98.2	94.3	89.4
Refinement
Resolution (Å)	25.0-1.45	25.0-1.32	25.0-1.30	25.0-1.30	25.0-1.3	25.0-1.30	25-1.3	25-1.3
Rcryst	0.184	0.196	0.234	0.223	0.161	0.161	0.160	0.175
Rfree	0.216	0.218	0.258	0.247	0.183	0.175	0.169	0.193
No. atoms
Protein	3296	3396	3294	3378	3404	3464	3410	3402
Waters	522	405	308	348	463	482	419	398
Bound ligand	6azaUMP	6azaUMP	6azaUMP	6azaUMP	6azaUMP	6azaUMP	6azaUMP	6azaUMP
Ligand atoms	42	42	42	42	42	42	42	42
R.m.s deviations
Bond lengths (Å)	0.004	0.006	0.005	0.006	0.006	0.006	0.006	0.006
Bond angles (°)	1.2	1.0	1.2	1.1	1.1	1.1	1.1	1.1
PDB entry	3LLD	3SY5	3LLF	3PBU	3RPV	3PBW	3PBY	3PC0