Data quality metrics extracted from 4ooc.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": "c84ff3690bcfc119851a32dbcae5c862",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 89.506,
    "b": 89.506,
    "c": 159.276,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97914,0.97930,0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.381,2.620],
    "number_observations_unique": 19876,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 15.52
      },
      {
        "type": "Completeness",
        "value": 97.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.770,2.620],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.958
        },
        {
          "type": "I/SigI",
          "value": 1.290
        },
        {
          "type": "Completeness",
          "value": 88.4
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.770],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.743
        },
        {
          "type": "I/SigI",
          "value": 2.390
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "I/SigI",
          "value": 4.660
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 9.180
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 15.900
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [4.510,3.910],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 26.800
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [5.500,4.510],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 34.560
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [7.710,5.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 40.190
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [36.381,7.710],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 52.050
        },
        {
          "type": "Completeness",
          "value": 95.7
        }
      ]
    }
  ]

}
  

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


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