Data quality metrics extracted from 4q0k.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": "5fab0214d5ec9b786c5366603deec2a3",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 55.80,
    "b": 55.80,
    "c": 99.96,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.75,1.34],
    "number_observations_unique": 38199,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 30.64
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 10.87
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.44,1.34],
      "number_observations": 36929,
      "number_observations_unique": 6546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.872
        },
        {
          "type": "I/SigI",
          "value": 1.910
        },
        {
          "type": "Completeness",
          "value": 88.3
        }
      ]
    },
    {
      "resolution_limits": [1.54,1.44],
      "number_observations": 50263,
      "number_observations_unique": 5586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "I/SigI",
          "value": 4.430
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.54],
      "number_observations": 69957,
      "number_observations_unique": 5597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "I/SigI",
          "value": 9.330
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.67],
      "number_observations": 61547,
      "number_observations_unique": 4896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 17.030
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.83],
      "number_observations": 54609,
      "number_observations_unique": 4319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 33.520
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.04],
      "number_observations": 50239,
      "number_observations_unique": 3961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 54.130
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.36],
      "number_observations": 42043,
      "number_observations_unique": 3310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 70.990
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [4.07,2.89],
      "number_observations": 31995,
      "number_observations_unique": 2553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 96.920
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    }
  ]

}
  

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


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