Table 1 Crystallographic data and refinement statistics

RCSB ID

6SSZ

Data collection statistics

Beamline

DLS/I03

Wavelength (Å)

0.9763

Space group

P 3₂ 2 1

Unit cell (Å,°)

109.43 109.43 107.25, 90 90 120

Resolution range (Å)^a

94.77–3.45 (3.85–3.45)

Diffraction limits (principal axes, Å)^a

4.375 4.375 3.292

R_merge (I)^a

0.204 (2.310)

R_meas (I)^a

0.209 (2.378)

R_pim (I)^a

0.048 (0.554)

Completeness (spherical, %)^a

59.3 (10.9)

Completeness (ellipsoidal, %)^a

90.2 (66.9)

Multiplicity^a

18.9 (17.6)

I/s^a

10.7 (1.5)

CC ^a_½

1.00 (0.44)

Refinement statistics

R_work (reflections)

0.255 (5712)

R_free (reflections)

0.308 (288)

Number of atoms

Protein

3793

Ligands

44

Average B factors (Å^b)

Protein

147.5

Ligands

162.4

RMSD from ideal

Bonds/angles (Å/º)

0.009/1.14

MolProbity statistics^b

Ramachandran favoured (%)

97.5%

Ramachandran disallowed (%)

0

Rotamers favoured (%)

98.8%

Poor rotamers (%)

0

Clashscore^c

5.48 (100th percentile)

MolProbity score^c

1.40 (100th percentile)