Data quality metrics extracted from 8y9k.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": "7f85fad99d4db902a0891ab1b437630e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 82.429,
    "b": 83.570,
    "c": 184.409,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97915],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.51,1.80],
    "number_observations_unique": 224824,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.09459
      },
      {
        "type": "R(meas)",
        "value": 0.1068
      },
      {
        "type": "R(pim)",
        "value": 0.04897
      },
      {
        "type": "I/SigI",
        "value": 8.42
      },
      {
        "type": "Completeness",
        "value": 98.59
      },
      {
        "type": "Redundancy",
        "value": 8.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.91,1.80],
      "number_observations_unique": 36372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.355
        },
        {
          "type": "I/SigI",
          "value": 1.00
        },
        {
          "type": "CC(1/2)",
          "value": 0.467
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.91],
      "number_observations_unique": 34149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.790
        },
        {
          "type": "I/SigI",
          "value": 1.93
        },
        {
          "type": "CC(1/2)",
          "value": 0.701
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.04],
      "number_observations_unique": 31798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 3.83
        },
        {
          "type": "CC(1/2)",
          "value": 0.889
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.20],
      "number_observations_unique": 29347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "I/SigI",
          "value": 6.52
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.41],
      "number_observations_unique": 26407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 10.27
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.70],
      "number_observations_unique": 23460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 16.03
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.81,3.11],
      "number_observations_unique": 19640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.37,3.81],
      "number_observations_unique": 15190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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