Data quality metrics extracted from 9vf8.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "b8788935383c2e1b32ee9305975878df",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 78.593,
    "b": 78.593,
    "c": 73.381,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "diffraction_limits_estimated": {
    "eigenvalues": [3.347, 3.347, 3.680],
    "eigenvectors": [
      [1.0000, 0.0000, 0.0000],
      [0.0000, 1.0000, 0.0000],
      [0.0000, 0.0000, 1.0000]
    ]
  },
  "signal_type": "local <I/sigmaI>",
  "signal_cutoff": 1.20,
  "anisotropic_diffraction": true,
  "overall_refln_statistics": {
    "resolution_limits": [44.303,3.352],
    "number_observations": 64878,
    "number_observations_unique": 2991,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.5299
      },
      {
        "type": "R(meas)",
        "value": 0.5432
      },
      {
        "type": "R(pim)",
        "value": 0.1174
      },
      {
        "type": "I/SigI",
        "value": 5.13
      },
      {
        "type": "CompletenessSpherical",
        "value": 83.4
      },
      {
        "type": "CompletenessEllipsoidal",
        "value": 91.1
      },
      {
        "type": "Redundancy",
        "value": 21.69
      },
      {
        "type": "CC(1/2)",
        "value": 0.987
      },
      {
        "type": "CompletenessAnoSpherical",
        "value": 82.0
      },
      {
        "type": "CompletenessAnoEllipsoidal",
        "value": 89.9
      },
      {
        "type": "RedundancyAno",
        "value": 12.53
      },
      {
        "type": "CC(ano)",
        "value": 0.075
      },
      {
        "type": "SigAno",
        "value": 0.670
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [44.303,7.077],
      "number_observations": 8118,
      "number_observations_unique": 426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1207
        },
        {
          "type": "R(meas)",
          "value": 0.1242
        },
        {
          "type": "R(pim)",
          "value": 0.0280
        },
        {
          "type": "I/SigI",
          "value": 7.67
        },
        {
          "type": "CompletenessSpherical",
          "value": 99.8
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 19.06
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 99.6
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 99.6
        },
        {
          "type": "RedundancyAno",
          "value": 12.45
        },
        {
          "type": "CC(ano)",
          "value": 0.059
        },
        {
          "type": "SigAno",
          "value": 0.359
        }
      ]
    },
    {
      "resolution_limits": [7.077,5.539],
      "number_observations": 8959,
      "number_observations_unique": 428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2689
        },
        {
          "type": "R(meas)",
          "value": 0.2759
        },
        {
          "type": "R(pim)",
          "value": 0.0609
        },
        {
          "type": "I/SigI",
          "value": 6.49
        },
        {
          "type": "CompletenessSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.93
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
        },
        {
          "type": "RedundancyAno",
          "value": 12.26
        },
        {
          "type": "CC(ano)",
          "value": 0.155
        },
        {
          "type": "SigAno",
          "value": 0.488
        }
      ]
    },
    {
      "resolution_limits": [5.539,4.807],
      "number_observations": 8708,
      "number_observations_unique": 427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4151
        },
        {
          "type": "R(meas)",
          "value": 0.4268
        },
        {
          "type": "R(pim)",
          "value": 0.0974
        },
        {
          "type": "I/SigI",
          "value": 7.02
        },
        {
          "type": "CompletenessSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.39
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
        },
        {
          "type": "RedundancyAno",
          "value": 11.73
        },
        {
          "type": "CC(ano)",
          "value": -0.001
        },
        {
          "type": "SigAno",
          "value": 0.579
        }
      ]
    },
    {
      "resolution_limits": [4.807,4.336],
      "number_observations": 9202,
      "number_observations_unique": 427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6439
        },
        {
          "type": "R(meas)",
          "value": 0.6608
        },
        {
          "type": "R(pim)",
          "value": 0.1460
        },
        {
          "type": "I/SigI",
          "value": 6.52
        },
        {
          "type": "CompletenessSpherical",
          "value": 99.8
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 21.55
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
        },
        {
          "type": "RedundancyAno",
          "value": 12.08
        },
        {
          "type": "CC(ano)",
          "value": 0.184
        },
        {
          "type": "SigAno",
          "value": 0.742
        }
      ]
    },
    {
      "resolution_limits": [4.336,4.016],
      "number_observations": 9768,
      "number_observations_unique": 428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.0453
        },
        {
          "type": "R(meas)",
          "value": 1.0703
        },
        {
          "type": "R(pim)",
          "value": 0.2264
        },
        {
          "type": "I/SigI",
          "value": 4.59
        },
        {
          "type": "CompletenessSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.82
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
        },
        {
          "type": "RedundancyAno",
          "value": 12.75
        },
        {
          "type": "CC(ano)",
          "value": 0.050
        },
        {
          "type": "SigAno",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [4.016,3.767],
      "number_observations": 10392,
      "number_observations_unique": 430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.3350
        },
        {
          "type": "R(meas)",
          "value": 2.3864
        },
        {
          "type": "R(pim)",
          "value": 0.4847
        },
        {
          "type": "I/SigI",
          "value": 2.30
        },
        {
          "type": "CompletenessSpherical",
          "value": 99.8
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 24.17
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 99.7
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 99.7
        },
        {
          "type": "RedundancyAno",
          "value": 13.43
        },
        {
          "type": "CC(ano)",
          "value": -0.047
        },
        {
          "type": "SigAno",
          "value": 0.815
        }
      ]
    },
    {
      "resolution_limits": [3.767,3.352],
      "number_observations": 9731,
      "number_observations_unique": 425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.1742
        },
        {
          "type": "R(meas)",
          "value": 4.2668
        },
        {
          "type": "R(pim)",
          "value": 0.8687
        },
        {
          "type": "I/SigI",
          "value": 1.34
        },
        {
          "type": "CompletenessSpherical",
          "value": 41.9
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 59.4
        },
        {
          "type": "Redundancy",
          "value": 22.90
        },
        {
          "type": "CC(1/2)",
          "value": 0.847
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 41.3
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 58.1
        },
        {
          "type": "RedundancyAno",
          "value": 12.86
        },
        {
          "type": "CC(ano)",
          "value": -0.184
        },
        {
          "type": "SigAno",
          "value": 0.768
        }
      ]
    }
  ]

}
  

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


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