Data quality metrics extracted from 8u40.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": "d1a58825af91ca85dd6620d7c328d213",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.110,
    "b": 54.093,
    "c": 113.458,
    "alpha": 90.00,
    "beta": 101.64,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.02,2.2],
    "number_observations_unique": 27705,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "R(meas)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 14.51
      },
      {
        "type": "Completeness",
        "value": 98.4
      },
      {
        "type": "Redundancy",
        "value": 5.48
      },
      {
        "type": "CC(1/2)",
        "value": 0.9990000000000001
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.33,2.20],
      "number_observations_unique": 4408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.619
        },
        {
          "type": "R(meas)",
          "value": 0.6829999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.9259999999999999
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.33],
      "number_observations_unique": 4166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.452
        },
        {
          "type": "CC(1/2)",
          "value": 0.9690000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.49],
      "number_observations_unique": 3906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.95,2.69],
      "number_observations_unique": 3618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.95],
      "number_observations_unique": 3274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.8,3.29],
      "number_observations_unique": 2837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054000000000000006
        },
        {
          "type": "R(meas)",
          "value": 0.06
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.64,3.80],
      "number_observations_unique": 2483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036000000000000004
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [6.51,4.64],
      "number_observations_unique": 1931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [9.55,6.51],
      "number_observations_unique": 1082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027999999999999997
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}
  

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


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