Table 5.

Crystallographic statistics table for TBCC structure determination

DOI: http://dx.doi.org/10.7554/eLife.08811.020

	TBCC native	TBCC Pt-peak	TBCC Pt-inflection	TBCC Pt-remote
Data collection
Resolution range (Å)	34.90–2.00 (2.07–2.00)*	41.80–2.18 (2.30–2.18)*	35.01–2.18 (2.30–2.18)*	31.94–2.18 (2.30–2.18)*
Space group	P 43	P 43	P 43	P 43
Wavelength (Å)	0.9795	1.0715	1.0719	0.9537
Unit cell (Å): a, b, c	69.79, 69.79, 78.18	70.03, 70.03, 77.95	70.03, 70.03, 77.95	70.03, 70.03, 77.95
Total reflections	193,620	198,772	198,980	199,576
Unique reflections	25,377 (2504)*	19,716 (2871)*	19,752 (2879)*	19,748 (2877)*
Average mosaicity	0.29	0.40	0.40	0.42
Anomalous multiplicity	–	5.1 (5.0)*	5.1 (5.0)*	5.2 (5.1)*
Multiplicity	7.6 (7.6)*	10.1 (10.0)*	10.1 (9.9)*	10.1 (10.1)*
Anomalous completeness (%)	–	100.0 (100.0)*	100.0 (100.0)*	100.0 (100.0)*
Completeness (%)	100.0 (100.0)*	100.0 (100.0)*	100.0 (100.0)*	100.0 (100.0)*
<I/σ (I)>	13.4 (2.7)*	28.6 (9.0)*	28.4 (8.8)*	28.1 (8.5)*
Rmerge†	0.082 (0.72)*	0.046 (0.23)*	0.046 (0.23)*	0.046 (0.25)*
f′	–	17.40	23.23	4.70
f′′	–	15.67	10.29	11.30
Structure refinement
Rwork	0.20 (0.26)*	–	–	–
Rfree	0.24 (0.28)*	–	–	–
Molecules per asymmetric unit	2	–	–	–
Number of atoms	2744	–	–	–
Protein residues	329	–	–	–
Number of water molecules	93	–	–	–
RMS bond lengths (Å)	0.007	–	–	–
RMS bond angles (°)	1.00	–	–	–
Ramachandran favored (%)	96.0	–	–	–
Ramachandran allowed (%)	0.0	–	–	–
Ramachandran outliers (%)	0.0	–	–	–
Clashscore	4.6	–	–	–
Mean B values (Å2)
Overall	50.4	–	–	–
Main-chain atoms	46.2	–	–	–
Side-chain atoms	54.6	–	–	–
Solvent	49.4	–	–	–

^*Numbers represent the highest-resolution shell.

^†R_merge = Σ_hklΣ_i|I_i(hkl) − I_av(hkl)|/Σ_hklΣ_iI_i(hkl).