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. 2010 Nov 16;66(Pt 12):1557–1561. doi: 10.1107/S1744309110039965

Table 1. Data-collection statistics for the crystal of yeast Hsp33.

Values in parentheses are for the highest resolution shell.

Data collection  
Space group P43212
Unit-cell parameters (, ) a = b = 94.4, c = 132.2, = = = 90
Molecules per asymmetric unit 2
Resolution range () 60.632.40 (2.532.40)
Unique reflections 45873 (6819)
Completeness (%) 97.3 (99.4)
I/(I) 8.7 (2.3)
R merge (%) 11.8 (44.3)
Average redundancy 2.3 (2.2)
Structure refinement  
Resolution range () 25.502.40 (2.462.40)
R factor/R free § 0.222/0.246
No. of protein atoms 3635
No. of heteroatoms 31
No. of water atoms 168
R.m.s.d. bond lengths () 0.006
R.m.s.d. bond angles () 0.946
Mean B factor (2) 21.74
Ramachandran plot††  
Most favoured (%) 97.19
Additional allowed (%) 2.81
Outliers (%) 0
Poor rotamers (%) 0.27
Clash score 5.9
PDB code 3mii

R merge = Inline graphic Inline graphic, where I i(hkl) is the intensity of an observation and I(hkl) is the mean value for the unique reflection; summations are over all reflections.

R factor = Inline graphic Inline graphic, where F obs and F calc are the observed and calculated structure-factor amplitudes, respectively.

§

R free was calculated with 5% of the data excluded from refinement.

Root-mean-square deviation from ideal values (Engh Huber, 1991).

††

Categories as defined by MolProbity (Chen et al., 2010).