XynA (7D88) XynA E182A/E280A (7D89)
Data collection
Wavelength (Å) SSRF-BL19U1 SSRF-BL19U1
Space group P4122 P4122
a, b, c (Å) 109.842, 109.842, 85.57 110.193, 110.193, 84.983
α, β, γ (°) 90.00, 90.00, 90.00 90.00, 90.00, 90.00
Resolution (Å) 15.29-2.345 (2.429-2.345) a 49.28-2.894 (2.997- 2.894) a
Rmergeb 0.158 (1.074) 0.108(0.550)
I/σ(I) 30(2.6) 34(5.83)
Completeness (%) 99.35 (98.73) 99.56 (96.27)
Redundancy 25.3(23.6) 25.5(27.1)
Refinement
Resolution (Å) 15.29-2.345 49.28-2.894
No. reflections 22400 (2182) 12123 (1135)
Rworkc/Rfreed 0.2213/0.2446 0.2378/0.2690
No. atoms 3041 2884
Protein 2972 2856
Ligand 2 2
Water molecules 67 26
B-factors (Å 2)
Protein 55.49 63.42
Ligand 51.66 49.77
Water molecules 56.34 47.08
Bond lengths (Å) 0.009 0.014
Bond angles (º) 1.08 1.53
Ramachandran favored (%) 95.51 96.21
allowed 3.93 3.21
Outliers (%) 0.56 0.58