Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
Sequence details
THE SEQUENCE OF CHAIN G IS BASED ON NCBI REFERENCE SEQUENCE: NP_033178.2. RESIDUE 475 IS A VAL IN ...THE SEQUENCE OF CHAIN G IS BASED ON NCBI REFERENCE SEQUENCE: NP_033178.2. RESIDUE 475 IS A VAL IN THIS DATABASE SEQUENCE.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 3
Resolution: 7→125.506 Å / SU ML: 1.03 / Cross valid method: THROUGHOUT / σ(F): -3 / Phase error: 29.14 / Stereochemistry target values: MLHL Details: AUTHORS STATE THAT DUE TO THE LOW RESOLUTION OF THE DIFFRACTION DATA THE STRUCTURE WAS ONLY SUBJECTED TO RIGID BODY REFINEMENT WITH EACH DOMAIN AS RIGID BODY USING (PARTS OF) THE COORDINATES ...Details: AUTHORS STATE THAT DUE TO THE LOW RESOLUTION OF THE DIFFRACTION DATA THE STRUCTURE WAS ONLY SUBJECTED TO RIGID BODY REFINEMENT WITH EACH DOMAIN AS RIGID BODY USING (PARTS OF) THE COORDINATES OF PDB ENTRIES 3OKT, 1Q47 AND 4GZ9. AUTHORS HAVE NOT FURTHER REFINED THE RESULTING COORDINATES NOR CORRECTED RESULTING CLASHES BETWEEN ATOMS AND DEVIATING PEPTIDE LINKAGES BETWEEN DOMAINS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2848
1009
5.05 %
RANDOM
Rwork
0.2847
-
-
-
obs
0.2847
20176
95.6 %
-
all
-
20176
-
-
Solvent computation
Shrinkage radii: 1.11 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 283.537 Å2 / ksol: 0.335 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
84.1244 Å2
-0 Å2
119.0039 Å2
2-
-
17.4558 Å2
-0 Å2
3-
-
-
22.6768 Å2
Refinement step
Cycle: LAST / Resolution: 7→125.506 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
35654
0
1
0
35655
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.014
36622
X-RAY DIFFRACTION
f_angle_d
1.202
49584
X-RAY DIFFRACTION
f_dihedral_angle_d
13.074
13337
X-RAY DIFFRACTION
f_chiral_restr
0.063
5452
X-RAY DIFFRACTION
f_plane_restr
0.008
6434
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
% reflection obs (%)
7.0004-7.1755
0.3619
119
0.3727
2608
94
7.1755-7.3695
0.3668
168
0.3578
2660
94
7.3695-7.5863
0.3188
149
0.3447
2631
94
7.5863-7.8311
0.3061
158
0.3451
2583
93
7.8311-8.111
0.3185
134
0.3312
2565
90
8.111-8.4357
0.3209
121
0.3213
2287
81
8.4357-8.8195
0.3188
133
0.2921
2394
85
8.8195-9.2843
0.2878
139
0.2803
2700
95
9.2843-9.8658
0.2691
132
0.2596
2657
95
9.8658-10.6272
0.2287
150
0.2527
2667
95
10.6272-11.6959
0.2518
127
0.2403
2731
95
11.6959-13.3867
0.2764
121
0.253
2643
93
13.3867-16.8594
0.28
130
0.2752
2455
88
16.8594-125.5263
0.2739
141
0.2832
2575
91
+
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