Data quality metrics extracted from 4joe.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": "37562732712a3d39a2f1a26da6956032",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 36.679,
    "b": 47.816,
    "c": 97.665,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [18.53,1.14],
    "number_observations_unique": 63014,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 10.14
      },
      {
        "type": "Completeness",
        "value": 99.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.19,1.14],
      "number_observations_unique": 8888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 3.99
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [1.28,1.20],
      "number_observations_unique": 10479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 5.55
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [1.38,1.29],
      "number_observations_unique": 8670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 7.27
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [1.51,1.39],
      "number_observations_unique": 8172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 9.49
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.52],
      "number_observations_unique": 7604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 12.14
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [1.95,1.70],
      "number_observations_unique": 6666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 14.61
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    }
  ]

}
  

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


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