Mass: 34593.484 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Sus scrofa (pig) / References: UniProt: P00791, pepsin A
Resolution: 1.89→53.36 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.946 / SU B: 7.22 / SU ML: 0.104 / Cross valid method: THROUGHOUT / ESU R: 0.133 / ESU R Free: 0.131 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21975
1544
5.1 %
RANDOM
Rwork
0.17762
-
-
-
obs
0.17978
28530
97.01 %
-
Solvent computation
Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å / Solvent model: MASK
Displacement parameters
Biso mean: 38.382 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.1 Å2
0.05 Å2
0 Å2
2-
-
0.1 Å2
-0 Å2
3-
-
-
-0.32 Å2
Refinement step
Cycle: LAST / Resolution: 1.89→53.36 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2433
0
49
183
2665
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.019
2544
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2165
X-RAY DIFFRACTION
r_angle_refined_deg
1.663
1.902
3490
X-RAY DIFFRACTION
r_angle_other_deg
1.166
2.925
5059
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.846
5
325
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.302
26.226
106
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.197
15
351
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
3.72
15
2
X-RAY DIFFRACTION
r_chiral_restr
0.107
0.2
398
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
2903
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
505
X-RAY DIFFRACTION
r_mcbond_it
1.433
1.918
1306
X-RAY DIFFRACTION
r_mcbond_other
1.369
1.913
1305
X-RAY DIFFRACTION
r_mcangle_it
2.338
2.862
1629
X-RAY DIFFRACTION
r_mcangle_other
2.359
2.867
1630
X-RAY DIFFRACTION
r_scbond_it
1.723
2.149
1237
X-RAY DIFFRACTION
r_scbond_other
1.723
2.155
1238
X-RAY DIFFRACTION
r_scangle_other
2.795
3.177
1861
X-RAY DIFFRACTION
r_long_range_B_refined
5.419
24.333
2846
X-RAY DIFFRACTION
r_long_range_B_other
5.297
23.819
2804
LS refinement shell
Resolution: 1.89→1.939 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.281
112
-
Rwork
0.284
2043
-
obs
-
-
97.87 %
Refinement TLS params.
Method: refined / Origin x: 7.89 Å / Origin y: 22.568 Å / Origin z: -9.96 Å
11
12
13
21
22
23
31
32
33
T
0.0457 Å2
0.0192 Å2
-0.0038 Å2
-
0.1948 Å2
-0.0496 Å2
-
-
0.0238 Å2
L
1.8035 °2
-0.6561 °2
1.1003 °2
-
1.5176 °2
-0.9354 °2
-
-
2.714 °2
S
0.141 Å °
0.2382 Å °
-0.1191 Å °
-0.1816 Å °
-0.1264 Å °
-0.0289 Å °
0.1441 Å °
0.3643 Å °
-0.0146 Å °
Refinement TLS group
Selection details: ( CHAIN A AND RESID 1:326 )
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