Skip to main content
. 2013 Oct 30;69(Pt 11):1275–1280. doi: 10.1107/S1744309113026614

Table 1. Crystallographic data collection and processing.

Values in parentheses are for the outer shell.

  RPS4 RRS1 data set 1 RRS1 data set 2 SNC1
Detector ADSC Quantum 315r CCD ADSC Quantum 315r CCD ADSC Quantum 315r CCD ADSC Quantum 315r CCD
Wavelength (Å) 0.9537 0.9537 1.3776 0.9537
Temperature (K) 100 100 100 100
Crystal-to-detector distance (mm) 320 180 170 310
Rotation range per image (°) 1 1 1 0.5
Exposure time per image (s) 1 1 1 1
Space group P1 P41212 or P43212 P41212 or P43212 P41212 or P43212
Unit-cell parameters
  a (Å) 33.92 71.26 71.38 82.18
  b (Å) 78.64 71.26 71.38 82.18
  c (Å) 80.67 66.72 66.90 124.1
 α (°) 65.63 90.00 90.00 90.00
 β (°) 78.64 90.00 90.00 90.00
 γ (°) 78.93 90.00 90.00 90.00
Average mosaicity† (°) 0.20 0.16 0.15 0.15
Resolution range (Å) 19.6–2.05 (2.11–2.05) 71.24–1.75 (1.78–1.75) 71.38–2.00 (2.11–2.00) 19.68–2.20 (2.27–2.20)
Total No. of reflections 165463 (10611) 251704 (10757) 929431 (130931) 372024 (32369)
No. of unique reflections 43623 (2762) 17927 (955) 12244 (1735) 22223 (1888)
Completeness (%) 94.0 (75.3) 100.0 (100.0) 100.0 (99.8) 99.8 (99.6)
Multiplicity† 3.8 (3.8) 14.0 (11.3) 75.9 (75.5) 16.7 (17.1)
Mean I/σ(I) 16.0 (5.9) 32.3 (1.7) 61.7 (11.5) 17.8 (2.1)
R meas ‡ (%) 7.0 (27.3) 7.0 (167.3) 7.0 (64.3) 18.0 (184.9)
R p.i.m. § (%) 3.6 (13.9) 1.9 (49.4) 0.8 (7.3) 4.3 (44.1)
CC1/2 0.99 (0.95) 0.99 (0.59) 0.99 (0.98) 0.99 (0.69)
Matthews coefficient†† (Å3 Da−1) 2.44 2.49 2.51 2.63
DelAnom correlation between half sets†     0.43 (0.03)  
†

Calculated with AIMLESS (Evans & Murshudov, 2013 ▶) within the CCP4 suite (Winn et al., 2011 ▶).

‡

R meas = Inline graphic Inline graphic, where Ii(hkl) is the intensity of the ith measurement of an equivalent reflection with indices hkl.

§

R p.i.m. = Inline graphic Inline graphic.

Pearson correlation coefficient between independently merged halves of the data set, as defined by Karplus & Diederichs (2012 ▶) and calculated with AIMLESS (Evans & Murshudov, 2013 ▶) within the CCP4 suite (Winn et al., 2011 ▶).

††

Calculated with MATTHEWS_COEF (Kantardjieff & Rupp, 2003 ▶; Matthews, 1968 ▶) within the CCP4 suite (Winn et al., 2011 ▶); corresponding to the most likely number of molecules in the asymmetric unit.