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. 2011 Apr 5;133(16):6288–6298. doi: 10.1021/ja111318m

Table 1. Structural Statistics Reported from the Application of the RosettaOligomers Pipeline on Ten Oligomers with Experimentally Determined Structures.

target name PDB ID/method size fold/interface data useda Rosetta rmsd (Å)b RDC Q-factorc
TolR 2JWK/NMR 74 × 2 αβ/αβ CS, RDC(1,261), SAXSd 1.2/1.5/0.6 0.4
ykuJ 2FFG/X-ray 80 × 2 αβ/α CS, RDC(2,59) 0.7/0.9/0.4 0.26/0.18
SeR13 2K1H/NMRe 86 × 2 αβ/β CS, RDC(2,53), NOE (32) 2.0/3.4/3.4 0.26/0.24
At5g22580 1RJJ/NMR 101 × 2 αβ/β CS, RDC(1,96) 2.2/2.2/1.7 0.4
HIV-I CCD 1BIS/X-ray 152 × 2 αβ/αβ CS, RDC(2,96) 1.0/1.3/0.7 0.30/0.32
yiiF 2K5J/NMR 44 × 2 αβ/αβf CS, RDC(1,24) 0.9/1.0/0.5 0.05
KR150 3OBH/X-raye 74 × 2 αβ/αβf CS, RDC(1,56), NOE (67) 1.4/2.8/2.7 0.32
ATU0232 2K7I/NMR 64 × 2 αβ/αβf CS, RDC(1,46) 2.2/2.5/2.1 0.24
CA dimer 2KOD/NMR 77 × 2 α/α CS, RDC(1,100) 1.3/1.4/1.2 0.1
P53 1C26/X-ray 31 × 4 αβ/αβf CS only 0.7/1.1/0.3 N/A
a

RDC (number of alignment media, number of RDCs per medium per monomer). All NOEs are assumed to be intramolecular. Typical estimated RDC errors are 0.5−1 Hz.

b

The rmsd calculated here for backbone atoms in the monomer/dimer/interface (defined here according to a 3.5 Å distance cutoff).

c

Q-factors calculated according to Cornilescu and co-workers(52) for alignment Media A/B (if available).

d

When using SAXS data in addition to RDCs, the dimer structure can be determined using a limited data set of 68 NH RDCs.

e

Indicating comparison to a low-resolution structural model or structure of a homologous protein.

f

Indicating a dimer with an interleaved interface.