Table 1 X-ray diffraction data and refinement statistics

Space group

P2₁

P2₁

Images collected (Δφ)

138 (1°)

196 (1°)

Wavelength (X-ray source)

1.42 Å (MX1-LNLS)

1.54 Å (Rotating anode)

Unit cell parameters

a = 65.11, b = 111.83, c = 89.91 (Å); β = 92.76°.

a = 67.16, b = 112.25, c = 92.39 (Å); β = 93.19°.

Resolution

53.92-2.43 (2.55-2.43) Å

35.65-2.70 (2.85-2.70) Å

Number of reflections

133681

106433

Number of unique reflections

47770

34663

Completeness

97.5% (97.5%)

92.2% (92.2%)

Redundancy

2.8 (2.6)

3.1 (2.5)

R_merge

0.049 (0.144)

0.097 (0.434)

R_pim

0.035 (0.110)

0.063 (0.293)

I/σ (I)

5.9 (2.3)

11.7 (2.3)

Total number of atoms

10229

10051

R_factor

0.2113

0.261

R_free

0.2792

0.297

RMS bond lengths

0.007 Å

0.015 Å

RMS bond angles

0.869°

1.829°