Data quality metrics extracted from 8a3q.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
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  "version": "0.2.2",
  "uuid": "a1ceafd54378a05d4a51ff5f71507aee",
  "space_group_name": "P 21 21 2",
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    "b": 79.018,
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    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
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  "wavelengths": [0.97856],
  "diffraction_limits_estimated": {
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    "eigenvectors": [
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      [0.00000, 1.00000, 0.00000],
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        "type": "R(pim)",
        "value": 0.0257
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      {
        "type": "I/SigI",
        "value": 14.08
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        "type": "CompletenessEllipsoidal",
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      {
        "type": "Redundancy",
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        "value": 0.999
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        "type": "CompletenessAnoSpherical",
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      {
        "type": "CompletenessAnoEllipsoidal",
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      {
        "type": "RedundancyAno",
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        "type": "CC(ano)",
        "value": -0.182
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        {
          "type": "I/SigI",
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        {
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        {
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    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 5235,
      "number_observations_unique": 787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4454
        },
        {
          "type": "R(meas)",
          "value": 0.4832
        },
        {
          "type": "R(pim)",
          "value": 0.1853
        },
        {
          "type": "I/SigI",
          "value": 3.91
        },
        {
          "type": "CompletenessSpherical",
          "value": 67.6
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 87.3
        },
        {
          "type": "Redundancy",
          "value": 6.65
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 67.2
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 86.1
        },
        {
          "type": "RedundancyAno",
          "value": 3.53
        },
        {
          "type": "CC(ano)",
          "value": -0.007
        },
        {
          "type": "SigAno",
          "value": 0.677
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.045],
      "number_observations": 4668,
      "number_observations_unique": 788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5867
        },
        {
          "type": "R(meas)",
          "value": 0.6412
        },
        {
          "type": "R(pim)",
          "value": 0.2541
        },
        {
          "type": "I/SigI",
          "value": 2.74
        },
        {
          "type": "CompletenessSpherical",
          "value": 47.4
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 69.6
        },
        {
          "type": "Redundancy",
          "value": 5.92
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 45.3
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 66.5
        },
        {
          "type": "RedundancyAno",
          "value": 3.24
        },
        {
          "type": "CC(ano)",
          "value": 0.039
        },
        {
          "type": "SigAno",
          "value": 0.702
        }
      ]
    },
    {
      "resolution_limits": [2.045,1.966],
      "number_observations": 4621,
      "number_observations_unique": 788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6532
        },
        {
          "type": "R(meas)",
          "value": 0.7168
        },
        {
          "type": "R(pim)",
          "value": 0.2898
        },
        {
          "type": "I/SigI",
          "value": 2.41
        },
        {
          "type": "CompletenessSpherical",
          "value": 39.2
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 71.0
        },
        {
          "type": "Redundancy",
          "value": 5.86
        },
        {
          "type": "CC(1/2)",
          "value": 0.775
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 38.4
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 70.0
        },
        {
          "type": "RedundancyAno",
          "value": 3.14
        },
        {
          "type": "CC(ano)",
          "value": -0.045
        },
        {
          "type": "SigAno",
          "value": 0.669
        }
      ]
    },
    {
      "resolution_limits": [1.966,1.801],
      "number_observations": 4073,
      "number_observations_unique": 789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9202
        },
        {
          "type": "R(meas)",
          "value": 1.0229
        },
        {
          "type": "R(pim)",
          "value": 0.4356
        },
        {
          "type": "I/SigI",
          "value": 1.52
        },
        {
          "type": "CompletenessSpherical",
          "value": 14.6
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 45.4
        },
        {
          "type": "Redundancy",
          "value": 5.16
        },
        {
          "type": "CC(1/2)",
          "value": 0.564
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 13.5
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 42.2
        },
        {
          "type": "RedundancyAno",
          "value": 2.83
        },
        {
          "type": "CC(ano)",
          "value": -0.010
        },
        {
          "type": "SigAno",
          "value": 0.687
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 49.875 5.823 1.966
High resolution limit [Å] 1.801 4.571 1.801
R(merge) 0.0586 0.0438 0.9202
R(meas) 0.0642 0.0479 1.0229
R(pim) 0.0257 0.0191 0.4356
CC(1/2) 0.999 0.999 0.564
CC(ano) -0.182 -0.007 -0.010
|DANO|/σ(DANO) 0.674 0.631 0.687
Completeness (spherical) [%] 66.1 99.6 14.6
Completeness (ellipsoidal) [%] 86.7 99.6 45.4
Multiplicity 6.3 6.0 5.2
Anomalous completeness (spherical) [%] 64.4 99.4 13.5
Anomalous completeness (ellipsoidal) [%] 85.5 99.4 42.2
Anomalous multiplicity 3.4 3.4 2.8


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) CC(ano) |DANO|/σ(DANO) Completeness (spherical) [%] Completeness (ellipsoidal) [%] Multiplicity Anomalous completeness (spherical) [%] Anomalous completeness (ellipsoidal) [%] Anomalous multiplicity
49.875-5.823 0.0465 0.0517 0.0220 0.998 -0.342 0.617 98.6 98.6 5.8 99.1 99.1 3.5
5.823-4.571 0.0438 0.0479 0.0191 0.999 -0.007 0.631 99.6 99.6 6.0 99.4 99.4 3.4
4.571-3.976 0.0434 0.0472 0.0183 0.999 -0.010 0.615 99.7 99.7 6.4 100.0 100.0 3.5
3.976-3.596 0.0450 0.0492 0.0197 0.998 -0.213 0.642 99.7 99.7 5.9 98.9 98.9 3.3
3.596-3.328 0.0533 0.0580 0.0225 0.998 -0.276 0.679 99.2 99.2 6.5 99.4 99.4 3.5
3.328-3.127 0.0637 0.0696 0.0274 0.996 -0.060 0.689 99.9 99.9 6.5 100.0 100.0 3.5
3.127-2.966 0.0770 0.0843 0.0338 0.997 -0.144 0.704 99.6 99.6 6.3 98.8 98.8 3.4
2.966-2.834 0.1000 0.1090 0.0430 0.995 -0.147 0.712 99.2 99.2 6.3 99.6 99.6 3.3
2.834-2.722 0.1162 0.1265 0.0494 0.995 -0.166 0.715 99.6 99.6 6.5 99.6 99.6 3.5
2.722-2.624 0.1397 0.1516 0.0583 0.994 -0.126 0.689 99.4 99.4 6.7 99.1 99.1 3.6
2.624-2.540 0.1712 0.1854 0.0705 0.991 -0.061 0.680 99.9 99.9 6.8 99.4 99.4 3.6
2.540-2.465 0.2132 0.2313 0.0888 0.984 -0.011 0.669 98.9 98.9 6.7 99.3 99.3 3.5
2.465-2.396 0.2518 0.2750 0.1088 0.973 -0.020 0.687 96.6 96.6 6.1 95.6 95.6 3.3
2.396-2.329 0.2798 0.3038 0.1173 0.970 0.028 0.696 87.1 87.1 6.6 88.4 88.4 3.5
2.329-2.265 0.2884 0.3128 0.1202 0.975 -0.067 0.661 83.9 85.6 6.6 84.0 85.3 3.5
2.265-2.180 0.4038 0.4391 0.1702 0.941 -0.112 0.645 54.4 62.1 6.4 54.2 61.4 3.4
2.180-2.120 0.4454 0.4832 0.1853 0.929 -0.007 0.677 67.6 87.3 6.7 67.2 86.1 3.5
2.120-2.045 0.5867 0.6412 0.2541 0.875 0.039 0.702 47.4 69.6 5.9 45.3 66.5 3.2
2.045-1.966 0.6532 0.7168 0.2898 0.775 -0.045 0.669 39.2 71.0 5.9 38.4 70.0 3.1
1.966-1.801 0.9202 1.0229 0.4356 0.564 -0.010 0.687 14.6 45.4 5.2 13.5 42.2 2.8