Data quality metrics extracted from 3coc.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": "71bd0ad6ff155792c6026fa5b08bb1e6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.362,
    "b": 108.966,
    "c": 56.432,
    "alpha": 90.00,
    "beta": 113.72,
    "gamma": 90.00
  },
  "wavelengths": [1.12710],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [90.000,2.300],
    "number_observations_unique": 20963,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.130
      },
      {
        "type": "I/SigI",
        "value": 9.600
      },
      {
        "type": "Completeness",
        "value": 93.800
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "number_observations_unique": 1871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "Completeness",
          "value": 84.00
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.38],
      "number_observations_unique": 1922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 87.20
        },
        {
          "type": "Redundancy",
          "value": 2.50
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.48],
      "number_observations_unique": 1993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 88.60
        },
        {
          "type": "Redundancy",
          "value": 2.60
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.59],
      "number_observations_unique": 2017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "Completeness",
          "value": 90.80
        },
        {
          "type": "Redundancy",
          "value": 2.80
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.73],
      "number_observations_unique": 2072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 93.80
        },
        {
          "type": "Redundancy",
          "value": 2.90
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.90],
      "number_observations_unique": 2166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 96.70
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.12],
      "number_observations_unique": 2205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.44],
      "number_observations_unique": 2226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [4.95,3.93],
      "number_observations_unique": 2219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [90.00,4.95],
      "number_observations_unique": 2272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    }
  ]

}
  

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


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