| |
Wild-type CypB (4FRU)
|
HC CypB (4FRV)
|
|---|
|
Data collection
| | |
|
Space group
|
C2
|
C2
|
|
a, b, c (Å)
|
64.9, 44.1, 60.6
|
64.8, 44.2, 60.1
|
|
α, β, γ (°)
|
90, 95.2, 90
|
90, 95.5, 90
|
|
Resolutiona (Å)
|
16.4-1.1 (1.16-1.10)
|
16.3-1.1 (1.16-1.10)
|
|
Measured reflectionsa
|
208,598 (10,718)
|
206,447 (10,544)
|
|
Unique reflectionsa
|
62,397 (5,316)
|
61,849 (5,304)
|
|
Redundancya
|
3.3 (2.0)
|
3.3 (2.0)
|
|
Completenessa (%)
|
90.4 (53.4)
|
90.2 (53.4)
|
|
Matthews coefficient (Å3 Da-1)
|
2.1
|
2.1
|
|
Solvent fraction (%)
|
41.8
|
41.1
|
|
I/σIa
|
9.8 (3.9)
|
12.4 (4.2)
|
|
Wilson plot B-factor (Å2)
|
4.2
|
4.4
|
|
Rmergea(%)
|
7.8 (27.2)
|
5.2 (24.2)
|
|
Refinement
| | |
|
R-factor (%)
|
11.6
|
11.9
|
|
Rfree (%)
|
13.9
|
13.8
|
|
Protein/solvent atomsb
|
1472/300
|
1481/293
|
|
Rmsd. of bond lengths (Å)
|
0.007
|
0.007
|
|
Rmsd. of bond angles (°)
|
1.30
|
1.29
|
|
Average B valuec (Å2)
|
10.0 (7.8)
|
10.2 (7.2)
|
|
Ramachandran favored/allowed/outliers (%)
|
97.8 / 2.2 / 0
|
97.8 / 2.2 / 0
|
|
MolProbity score [22]
|
0.64 (100th percentile)
|
0.90 (99th percentile)
|
- aValues in parentheses are for the highest resolution shell.
- bExcluding hydrogen atoms.
- cValues in parentheses are for macromolecule atoms.
