Table 1.

Summary of crystallographic data

Resolution range	15–3.1Å
Total no. of reflections	14,195
Completeness, %	95.6 (81.7)
Rsym, %	7.7 (37.7)
Average 〈I/σ〉	19.3 (3.3)
Mean redundancy	5.3
R factor, %	25.5 (40.9)
Free R factor, %	30.0 (45.0)
Number of non-H atoms per asymmetric unit
CnA (residues 20-371)	2,861
CnB (residues 5-168)	1,311
CyP (residues 1-164)	1,256
CsA (residues 1-11)	85
Solvent (1 PO, 4 Ca2+)	9
rmsd bond lengths, Å	0.01
rmsd bond angles, °	1.5
Main-chain torsion angles, %
Preferred	82.2
Allowed	16.6
Generously allowed	0.7
Disallowed	0.5

^*The numbers in parentheses are for the outer shell (3.21-3.10 Å).

^† R_sym = Σ_hΣ_i|I/(h) − I(h)_i|/Σ_hΣ_iI(h)_iwhere I(h) is the measured mean intensity of the i observations of symmetry related reflections of h.

^‡ The free R factor of 1,052 randomly selected reflections (15.0-3.1 Å) after final round of refinement.

^§ From cns; rmsd, rms deviation from ideal values.

^¶ From procheck (16). The three residues (CnA121Asp, CnA122Arg, and CnA281His) in the disallowed regions of a Ramachandran plot are also found to have disallowed main-chain torsion angles in a much higher resolution (2.1 Å) structure of human calcineurin (3).