Data quality metrics extracted from 8oo1.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": "0a39a74eb375802378854fa17b3ee84d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 86.25,
    "b": 116.82,
    "c": 94.30,
    "alpha": 90.000,
    "beta": 100.485,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.42,3.01],
    "number_observations_unique": 23194,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "R(meas)",
        "value": 0.172
      },
      {
        "type": "I/SigI",
        "value": 10.14
      },
      {
        "type": "Completeness",
        "value": 63.6
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.09,3.01],
      "number_observations_unique": 84,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "R(meas)",
          "value": 0.35
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.18,3.09],
      "number_observations_unique": 216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.43
        },
        {
          "type": "R(meas)",
          "value": 0.466
        },
        {
          "type": "CC(1/2)",
          "value": 0.88
        }
      ]
    },
    {
      "resolution_limits": [3.27,3.18],
      "number_observations_unique": 363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "R(meas)",
          "value": 0.517
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [3.37,3.27],
      "number_observations_unique": 532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "R(meas)",
          "value": 0.496
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [3.48,3.37],
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.617
        },
        {
          "type": "R(meas)",
          "value": 0.67
        },
        {
          "type": "CC(1/2)",
          "value": 0.8809999999999999
        }
      ]
    },
    {
      "resolution_limits": [3.6,3.48],
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.649
        },
        {
          "type": "R(meas)",
          "value": 0.7040000000000001
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [3.74,3.60],
      "number_observations_unique": 1386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.56
        },
        {
          "type": "R(meas)",
          "value": 0.606
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [3.89,3.74],
      "number_observations_unique": 1937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6
        },
        {
          "type": "R(meas)",
          "value": 0.654
        },
        {
          "type": "CC(1/2)",
          "value": 0.9390000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.06,3.89],
      "number_observations_unique": 2061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.515
        },
        {
          "type": "R(meas)",
          "value": 0.557
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [4.26,4.06],
      "number_observations_unique": 1962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.37200000000000005
        },
        {
          "type": "R(meas)",
          "value": 0.402
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.49,4.26],
      "number_observations_unique": 1903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.27899999999999997
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "CC(1/2)",
          "value": 0.9890000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.76,4.49],
      "number_observations_unique": 1767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.24100000000000002
        },
        {
          "type": "CC(1/2)",
          "value": 0.9940000000000001
        }
      ]
    },
    {
      "resolution_limits": [5.09,4.76],
      "number_observations_unique": 1672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.242
        },
        {
          "type": "CC(1/2)",
          "value": 0.9940000000000001
        }
      ]
    },
    {
      "resolution_limits": [5.5,5.09],
      "number_observations_unique": 1577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.03,5.50],
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.74,6.03],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.17800000000000002
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [7.78,6.74],
      "number_observations_unique": 1158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [9.53,7.78],
      "number_observations_unique": 976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [13.48,9.53],
      "number_observations_unique": 758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040999999999999995
        },
        {
          "type": "R(meas)",
          "value": 0.044000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}
  

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


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