Redundancy: 11.8 % / Av σ(I) over netI: 7.4 / Number: 186094 / Rmerge(I) obs: 0.07 / Rsym value: 0.07 / D res high: 2.8 Å / D res low: 90.909 Å / Num. obs: 15757 / % possible obs: 99.3
Diffraction reflection shell
ID: 1
Highest resolution (Å)
Lowest resolution (Å)
Num. obs
% possible obs (%)
Rmerge(I) obs
Rsym value
Redundancy
8.85
48.97
323
77
0.051
0.051
8.6
6.26
8.85
597
99.9
0.05
0.05
10.9
5.11
6.26
745
100
0.059
0.059
11.5
4.43
5.11
870
100
0.05
0.05
11.7
3.96
4.43
968
100
0.054
0.054
11.9
3.61
3.96
1066
100
0.072
0.072
12
3.35
3.61
1151
100
0.105
0.105
12
3.13
3.35
1223
100
0.187
0.187
12.1
2.95
3.13
1308
100
0.415
0.415
12.1
2.8
2.95
1367
100
0.825
0.825
12.2
Reflection
Resolution: 2.3→22.88 Å / Num. obs: 25363 / % possible obs: 95.4 % / Observed criterion σ(I): -3 / Redundancy: 18.2 % / Biso Wilson estimate: 49.2 Å2 / Rmerge(I) obs: 0.056 / Net I/σ(I): 33.35
Method to determine structure: SAD / Resolution: 2.3→22.88 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.913 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 17.362 / SU ML: 0.196 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(I): -3 / ESU R: 0.281 / ESU R Free: 0.249 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY; An almost spherical complex of ligands mediates a strong crystallographic contact between four different IpgB2 ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY; An almost spherical complex of ligands mediates a strong crystallographic contact between four different IpgB2 molecules. The cluster contains at least two iron atoms with a Fe-Fe-distance identical to the distance in MU-OXO-DIIRON. An interpretation as a Fe-citrate cluster containing four citrate molecules lowers both free and working R factor significantly. However, the precise architecture of the cluster used for this interpretation (chain A or B) only represents the "best compromise". Ligands in chain A or B may not be completely correct, contain unrealistic atom distances and do not perfectly describe the electron density.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.292
1267
5 %
RANDOM
Rwork
0.229
-
-
-
obs
0.232
24089
95.6 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
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