Table 5. Crystallographic data and refinement statistics.

PDB entry	4b49	4b4e	4b4i	4b4j
MPD added	None	(R)	(S)	(RS)
Data collection
Space group	P43212	P43212	P43212	P43212
Unit-cell parameters
a = b ()	76.84	77.53	77.44	77.67
c ()	38.69	37.89	37.94	37.70
= = ()	90	90	90	90
Resolution† ()	20.001.15 (1.171.15)	15.001.00 (1.021.00)	30.001.20 (1.221.20)	30.001.25 (1.271.25)
Total reflections	562743	853125	512028	456741
Unique reflections†	41718 (2040)	62397 (3076)	36597 (1806)	32449 (1584)
R merge †	0.08 (0.76)	0.07 (0.82)	0.08 (0.79)	0.06 (0.56)
I/(I)†	41.5 (3.2)	43.3 (2.5)	45.1 (3.6)	45.9 (5.5)
Completeness† (%)	99.8 (99.1)	99.3 (99.0)	99.7 (100.0)	99.8 (99.6)
Multiplicity†	13.5 (10.9)	13.7 (11.2)	14.0 (12.7)	14.1 (13.2)
Mosaicity ()	0.32	0.26	0.46	0.43
Overall B factor (2)	15.5	13.4	17.2	15.1
V M (3Da1)	2.03	2.03	2.03	2.03
Solvent content (%)	39.6	39.6	39.4	39.3
Refinement
Resolution† ()	18.671.15 (1.181.15)	13.301.00 (1.031.00)	21.491.20 (1.231.20)	27.051.25 (1.281.25)
Reflections [R cryst + R free (5%)]	39425 + 2089	59136 + 3155	34682 + 1825	30732 + 1643
R cryst/R free † (%)	12.7/15.1 (22.2/25.6)	12.4/14.4 (25.0/25.7)	12.9/16.7 (18.8/22.1)	13.05/15.57 (18.1/22.7)
No. of atoms
Protein (No. of residues)‡	1001 (129)	1000 (129)	1000 (129)	1001 (129)
MPD§		16 (2; R)	16 (2; S)	16 (2; R)
Ions/ligands (No. of molecules)	11 (4)	3 (3)	2 (2)	2 (2)
Water	267	196	188	162
B factors (2)
Protein	12.9	11.9	15.2	13.7
MPD		12.3	21.4	13.1
Ions/ligands	13.1	14.2	17.7	15.4
Water	26.2	21.6	28.3	24.6
R.m.s. deviation from ideal
Bond lengths ()	0.009	0.008	0.007	0.007
Bond angles ()	1.349	1.306	1.214	1.272
Ramachandran plot
Most favored (%)	90.3	90.3	88.5	87.6
Additionally favored (%)	9.7	9.7	11.5	12.4
Disallowed (%)	0.0	0.0	0.0	0.0

^†Values in parentheses are for the highest resolution shell.

^‡Atom OXT (residue Leu129) was omitted during the refinement for structures 4b4e and 4b4j.

^§The number of molecules in the structure and the enantiomer are given in parentheses.