Data quality metrics extracted from 8s4b.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": "b855e91ff3f8c16ca0ba017c40c3a8cd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.49,
    "b": 64.72,
    "c": 128.39,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.58,2.15],
    "number_observations_unique": 36215,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.149
      },
      {
        "type": "R(meas)",
        "value": 0.171
      },
      {
        "type": "I/SigI",
        "value": 5.68
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 4.13
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.15],
      "number_observations_unique": 4603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.365
        },
        {
          "type": "R(meas)",
          "value": 1.5730000000000002
        },
        {
          "type": "CC(1/2)",
          "value": 0.62
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.25],
      "number_observations_unique": 3849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.067
        },
        {
          "type": "R(meas)",
          "value": 1.2329999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.7240000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.35],
      "number_observations_unique": 6045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.725
        },
        {
          "type": "R(meas)",
          "value": 0.826
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [8.0,2.55],
      "number_observations_unique": 21006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11800000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [14.0,8.00],
      "number_observations_unique": 579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [17.0,14.00],
      "number_observations_unique": 58,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.0,17.00],
      "number_observations_unique": 75,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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