Data quality metrics extracted from 2fts.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": "0b1907bb3f268de63b7f13d1efbb2e3c",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 51.298,
    "b": 123.541,
    "c": 155.047,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.380],
    "number_observations_unique": 18221,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "I/SigI",
        "value": 10.600
      },
      {
        "type": "Completeness",
        "value": 89.600
      },
      {
        "type": "Redundancy",
        "value": 4.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.47,2.38],
      "number_observations_unique": 1488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.563
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.47],
      "number_observations_unique": 1597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.48
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.56],
      "number_observations_unique": 1650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.68],
      "number_observations_unique": 1708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.82],
      "number_observations_unique": 1756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "Redundancy",
          "value": 5.10
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.00],
      "number_observations_unique": 1791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.23],
      "number_observations_unique": 1901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [4.07,3.55],
      "number_observations_unique": 1958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [5.13,4.07],
      "number_observations_unique": 2013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.13],
      "number_observations_unique": 2074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    }
  ]

}
  

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


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