Data quality metrics extracted from 3ceq.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": "6b9f4e727edb1c40157f438f84dc6f31",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 70.422,
    "b": 99.940,
    "c": 103.106,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.600],
    "number_observations_unique": 21563,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.144
      },
      {
        "type": "I/SigI",
        "value": 16.500
      },
      {
        "type": "Completeness",
        "value": 94.300
      },
      {
        "type": "Redundancy",
        "value": 13.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.69,2.60],
      "number_observations_unique": 1538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.583
        },
        {
          "type": "Completeness",
          "value": 68.80
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.69],
      "number_observations_unique": 1848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "Completeness",
          "value": 82.20
        },
        {
          "type": "Redundancy",
          "value": 5.80
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.80],
      "number_observations_unique": 2069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "Completeness",
          "value": 92.10
        },
        {
          "type": "Redundancy",
          "value": 7.90
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.93],
      "number_observations_unique": 2213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 11.30
        }
      ]
    },
    {
      "resolution_limits": [3.28,3.08],
      "number_observations_unique": 2273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 15.60
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.28],
      "number_observations_unique": 2272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 17.90
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.53],
      "number_observations_unique": 2281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.60
        }
      ]
    },
    {
      "resolution_limits": [4.45,3.88],
      "number_observations_unique": 2295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 17.20
        }
      ]
    },
    {
      "resolution_limits": [5.60,4.45],
      "number_observations_unique": 2318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 17.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.60],
      "number_observations_unique": 2456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 16.00
        }
      ]
    }
  ]

}
  

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


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