Data quality metrics extracted from 9np8.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "73cca36af84f0badfe0fa6e76ccd2f0c",
  "space_group_name": "I 21 3",
  "unit_cell": {
    "a": 191.802,
    "b": 191.802,
    "c": 191.802,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97913],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.95,2.0],
    "number_observations_unique": 78790,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "R(meas)",
        "value": 0.120
      },
      {
        "type": "I/SigI",
        "value": 10.68
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 41.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.12,2.00],
      "number_observations_unique": 24677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.525
        },
        {
          "type": "R(meas)",
          "value": 3.876
        },
        {
          "type": "CC(1/2)",
          "value": 0.14
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.12],
      "number_observations_unique": 23329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.793
        },
        {
          "type": "R(meas)",
          "value": 1.979
        },
        {
          "type": "CC(1/2)",
          "value": 0.361
        }
      ]
    },
    {
      "resolution_limits": [2.45,2.27],
      "number_observations_unique": 21810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.899
        },
        {
          "type": "R(meas)",
          "value": 0.986
        },
        {
          "type": "CC(1/2)",
          "value": 0.702
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.45],
      "number_observations_unique": 20011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.466
        },
        {
          "type": "R(meas)",
          "value": 0.514
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [3.0,2.68],
      "number_observations_unique": 18125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.00],
      "number_observations_unique": 16005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.23,3.46],
      "number_observations_unique": 13441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.96,4.23],
      "number_observations_unique": 10396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [47.95,5.96],
      "number_observations_unique": 5756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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