Table 2.

Summary of data collection, phasing, and refinement statistics

	Native	Se-Met
Data collection (APS-SerCAT)
Wavelength (Å)	1.0722	0.97932 (Se peak)
Resolution limit (Å)	2.1	3.5
No. of measured reflections (last shella)	97 523 (12874)	71 697 (5795)
No. of unique reflections (last shell)	25 594 (3464)	11 212 (900)
Redundancy (last shell)	3.8 (3.7)	6.4 (6.43)
Completeness (last shell) (%)	94.3 (99.1)	99.6 (100)
I/sigma (last shell)	6.95 (2.74)	21.65 (17.0)
Rsym (last shell) (%)b	11.6 (55.0)	6.5 (8.7)
Space group	R32	R32
Unit cell dimensions (Å)	a=111.06	a=110.84
	c=193.69	c=194.5
No. of complexes in asymmetric unitc	2	2
SAD phasing
Phasing resolution (Å)		3.5
Overall figure of meritd		0.33/0.81
Refinement
Resolution range (Å)	2.1
Rwork/Rfree (%)	24.2 (26.2)
No. of reflections for refinement	24 357 (89.7%)
No. of reflections for testing set	1236 (4.6%)
No. of protein residues/non-H atoms	217/1777
No. of water molecules	98
R.m.s.d. bond lengths (Å)	0.0057
R.m.s.d. bond angles (deg)	0.9184
R.m.s.d. improper angles (deg)	0.6712
R.m.s.d. dihedral angles (deg)	15.995
Residues in favored Ramachandran region	98%
Residues in additionally allowed region	2%
Residues in generously or disallowed region	0
Estimated coordinate error (Å)	0.29
Average B-factor for
Main-chain atoms	49.9
Side-chain atoms	54.8
Water molecules	70.9
All atoms	53.8
B value r.m.s.d. for
Bonded main-chain atoms	1.689
Bonded side-chain atoms	2.875
Angle main-chain atoms	2.587
Angle side-chain atoms	4.472
a Last shell is 2.2–2.1 Å for native data and 3.6–3.5 Å for Se-Met SAD data; all reflections used.
b Rsym=∑∣I−〈I〉∣/∑I.
c Each complex has two molecules with one from PALS1-L27N and the other from PATJ-L27.
d Overall figure of merit after SOLVE/Resolve at the same resolution.