Data quality metrics extracted from 4j8q.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": "4fda11fe9f25a33b946bbe11e5c8eb54",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 79.556,
    "b": 124.425,
    "c": 56.072,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97944,0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.767,2.50],
    "number_observations_unique": 9419,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.100
      },
      {
        "type": "I/SigI",
        "value": 7.600
      },
      {
        "type": "Completeness",
        "value": 90.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations": 3138,
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.600
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 92.000
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.590],
      "number_observations": 3223,
      "number_observations_unique": 1678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.481
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations": 3243,
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 93.100
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations": 3356,
      "number_observations_unique": 1717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 90.800
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations": 3226,
      "number_observations_unique": 1690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations": 2986,
      "number_observations_unique": 1644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 89.700
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations": 3439,
      "number_observations_unique": 1727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations": 3226,
      "number_observations_unique": 1592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 87.700
        }
      ]
    },
    {
      "resolution_limits": [5.350,4.260],
      "number_observations": 3102,
      "number_observations_unique": 1611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 86.700
        }
      ]
    },
    {
      "resolution_limits": [28.767,5.350],
      "number_observations": 3340,
      "number_observations_unique": 1665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 17.0
        },
        {
          "type": "Completeness",
          "value": 87.600
        }
      ]
    }
  ]

}
  

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


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