Table 1 Crystallographic data and refinement statistics.

Values in parentheses correspond to the highest-resolution shell. RMS, root mean square.

Protein complexCMPX-383B:ΔNΔCMCL-1 (PDB 6ZIE)CMPX-383B:HSA (PDB 6ZL1)
Crystallization
Crystallization condition2% (w/v) PEG 300018% (w/v) PEG 3350
0.1 M sodium acetate (pH 5.5)0.1 M bis-tris (pH 6.8)
0.2 M zinc acetate dihydrate0.2 M ammonium phosphate
Cryoprotectant30% (v/v) PEG 40025% (w/v) PEG 3350, 10% (v/v) glycerol
Data collection
Beamline*ESRF ID23-2PetraIII-P14
Wavelength (Å)*0.8728990.9763
Detector*PILATUS 2MPILATUS 6M-F
Space group*P 61 2 2C 2 2 21
a, b, c (Å); α, β, γ (°)*69.70, 69.70, 261.29; 90, 90, 12060.69, 231.37, 240.19; 90, 90, 90
Resolution (Å)*44.33–2.3 (2.38–2.3)*65.83–3.272 (3.39–3.27)
Total reflections156,815 (14,751)*122,695 (5432)
Unique reflections17,663 (1682)*25,902 (1168)
Multiplicity8.9 (8.8)*4.7 (2.7)
Spherical completeness (%)99.68 (97.31)*91.8 (45.1)
Ellipsoidal completeness (%)n.a.91.57 (42.48)
Mean I14.61 (0.84)*8.47 (0.52)
Wilson B-factor (Å2)55.4884.53
R-meas (%)0.118 (2.519)*0.118 (2.285)
CC1/2 (%)100 (38.8)*99.7 (18.2)
Refinement
Resolution range (Å)44.33–2.3065.83–3.27
Reflections: refinement, cross-validation17,659 (1677), 1059 (100)24,554 (1125), 1271 (46)
R-work, R-free0.2236§, 0.2628§0.2445, 0.2786
Nonhydrogen atoms22088926
Macromolecules, protein residues2163, 2738926, 1352
Ligand atoms, solvent atoms14, 310, 0
RMSbonds (Å), RMSangles (°)0.012, 1.170.013, 1.6
Ramachandran favored, allowed, outliers (%)97.72, 2.28, 091.98, 6.73, 1.29
Rotamer outliers (%)4.789.38
Clashscore2.967.49
Average B-factor (Å2)39.8897.99
Macromolecules39.1897.99
Ligands83.370
Solvent atoms69.030
TLS groups25

*Values reported by the XDS Program Package.

†Values reported by STARANISO anisotropy & Bayesian estimation server.

‡Values reported by Phenix.

§Values reported by PDB-REDO.

║Final refinement was performed in BUSTER 2.10.3. TLS, Translation-Libration-Screw-rotation; n.a., not applicable.