TABLE 1.

Crystallographic data collection and refinement statistics

r.m.s.d., root mean square deviations; MPD, 2-methyl-2,4-pentanediol.

Crystallographic Parameter	Form I	Form II	Form III	Form IV	Form III peak	Form III inflection	Form III high remote
PDB ID	3K8G	3K8H	3K8J	3K8I
Space group	P21212	C2	P21212	P21212	P21212	P21212	P21212
No. in ASU	2	2	1	1	1	1	1
Unit cell (Å)
a	87.74	145.30	45.68	45.42	45.78	45.79	45.80
b	159.87	44.76	157.51	143.73	157.66	157.78	157.77
c	44.53	96.97	43.03	42.92	43.03	43.04	43.04
α = β = γ (°)	90.00	β = 99.75	90.00	90.00	90.00	90.00	90.00
Wavelength (Å)	0.9789	0.9789	1.000	0.9789	0.97915	0.97932	0.96396
Resolution (Å)	50-1.95	50-2.40	50-2.20	40-2.20	50-2.50	50-2.50	50-2.50
Res. last shell (Å)	2.02-1.95	2.44-2.40	2.28-2.20	2.24-2.20	2.59-2.50	2.59-2.50	2.59-2.50
Rmerge	6.2 (45.5)	6.2 (30.3)	4.7 (27.0)	5.6 (19.1)	7.4 (32.5)	6.7 (30.3)	6.6 (30.5)
Total observations	224,026	93,295	114,578	83,000	108,167	53,671	53,397
Total unique	46,264	24,202	16,362	14,662	11,484	11,464	11,444
I/σ(I)	23.3 (3.4)	19.6 (3.1)	43.9 (6.8)	29.6 (4.5)	42.9 (3.9)	31.8 (2.9)	30.9 (3.1)
Completeness (%)	99.9 (100)	98.1 (82.7)	98.6 (88.4)	98.8 (89.9)	85.4 (48.8)	82.8 (37.8)	82.0 (39.1)
Multiplicity	4.8	3.9	7.0	5.7	11.0	5.7	5.7
Wilson B factor (Å2)	27.6	46.8	36.3	38.6
Atoms in refinement	4,116	4,112	2,118	2,041
Rwork	21.5	20.6	21.2	22.8
Rfree	25.4	25.8	26.0	27.1
Waters and ligand	213	129	122	77
MPD	4	2	0	0
Average B factor, protein (Å2)	41.3	48.0	45.2	56.2
Average B factor, solvent (Å2)	34.6	37.0	38.6	39.3
Mean positional error (Å)	0.166	0.401	0.261	0.307
r.m.s.d., bond length (Å)	0.014	0.010	0.010	0.009
r.m.s.d., bond angle (°)	1.45	1.24	1.19	1.21