TABLE I.

T1414 Crystal Parameters, Data Collection, and Refinement Statistics

Crystal	Native	Se-Met
Unit cell parameters	a = 100.36, b = 38.96,	a = 100.85, b = 38.68,
	c=95.71 Å, β=101.26°	c = 95.86 Å, β=101.61°
Space group	C2	C2
Data collection statistics	Native	Peak	Edge	Remote
Wavelength (Å)	0.979	0.9788	0.9792	0.930
Resolution range (Å)	50.0–2.0	50.0–2.0	50.0–2.0	50.0–2.0
Outermost shell	2.03–2.0	2.03–2.0	2.03–2.0	2.03–2.0
Unique reflections	25599	24480	24021	23515
Completeness (%)	99.9 (99.6)a	97.5 (74.4)	95.7 (61.7)	93.6 (44.9)
Mean I/σ(I)	12.0	11.8	10.4	9.6
Rsym on Ib	0.065 (0.26)	0.078	0.092	0.094
Redundancy	4.3 (4.0)	6.3 (5.2)	6.0 (5.0)	5.5 (4.1)
Refinement statistics
No. of reflections (work)	21751
No. of reflections (test)	2421
Rcryst c/Rfree d	0.23/0.29
RMSDs from ideal values
Bond lengths (Å)	0.01
Bond angles (°)	1.20
Average B-values (Å2)
Main chain	22.2
Side-chain	26.0
Solvent	34.0
Protein residues nonhydrogen atoms	368/2,842
Solvent molecules	236

^aValues for the highest resolution shell are given within parentheses.

^b$R_{\mathrm{sym}}=\Sigma \mid {\mathrm{I}}_{\mathrm{h}}-\langle {\mathrm{I}}_{\mathrm{h}}\rangle \mid ∕\Sigma \mid {\mathrm{I}}_{\mathrm{h}}\mid$ where I_h is the scaled intensity of the reflection h, and 〈I_h〉 is the mean intensity for that reflection.

^c$R_{\mathrm{cryst}}=\Sigma \mid {\mathrm{F}}_{\mathrm{obs}}-{\mathrm{F}}_{\mathrm{calc}}\mid ∕\Sigma \mid {\mathrm{F}}_{\mathrm{obs}}\mid$ where F_calc and F_obs are the calculated and observed structure factor amplitudes, respectively.

^dR_free = as for R_cryst, but for 10.0% of the total reflections chosen at random and omitted from refinement.