Data quality metrics extracted from 36ln.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": "e5359dfe1a217eb0fb3c024299cefbc2",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 92.417,
    "b": 134.945,
    "c": 138.918,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [138.92,1.99],
    "number_observations_unique": 119193,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.123
      },
      {
        "type": "R(meas)",
        "value": 0.157
      },
      {
        "type": "I/SigI",
        "value": 4.57
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 13.67
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.11,1.99],
      "number_observations_unique": 14235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.559
        },
        {
          "type": "R(meas)",
          "value": 2.03
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "CC(1/2)",
          "value": 0.077
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.11],
      "number_observations_unique": 13059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.061
        },
        {
          "type": "R(meas)",
          "value": 1.38
        },
        {
          "type": "CC(1/2)",
          "value": 0.194
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.26],
      "number_observations_unique": 12149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.67
        },
        {
          "type": "R(meas)",
          "value": 0.87
        },
        {
          "type": "CC(1/2)",
          "value": 0.409
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.44],
      "number_observations_unique": 11128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "R(meas)",
          "value": 0.504
        },
        {
          "type": "CC(1/2)",
          "value": 0.752
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.67],
      "number_observations_unique": 9859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [3.44,2.98],
      "number_observations_unique": 8434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.22,3.44],
      "number_observations_unique": 7047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.96,4.22],
      "number_observations_unique": 5148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [76.95,5.96],
      "number_observations_unique": 2688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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