Data quality metrics extracted from 4oun.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": "afdc99e4ed82931ac8906f14255357a5",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 41.092,
    "b": 62.028,
    "c": 89.388,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91715],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.7,1.800],
    "number_observations_unique": 10939,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 17.170
      },
      {
        "type": "Completeness",
        "value": 99.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.910,1.800],
      "number_observations": 22773,
      "number_observations_unique": 1732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.4
        },
        {
          "type": "R(meas)",
          "value": 1.468
        },
        {
          "type": "I/SigI",
          "value": 2.040
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.910],
      "number_observations": 20472,
      "number_observations_unique": 1635,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.884
        },
        {
          "type": "I/SigI",
          "value": 3.280
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.040],
      "number_observations": 20736,
      "number_observations_unique": 1531,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.470
        },
        {
          "type": "I/SigI",
          "value": 6.010
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.200],
      "number_observations": 18657,
      "number_observations_unique": 1394,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 10.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.410],
      "number_observations": 16296,
      "number_observations_unique": 1295,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 14.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.700],
      "number_observations": 15653,
      "number_observations_unique": 1150,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 24.910
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.110],
      "number_observations": 12170,
      "number_observations_unique": 964,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 38.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.360,3.810],
      "number_observations": 10086,
      "number_observations_unique": 777,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 55.940
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [44.6900,5.360],
      "number_observations": 5272,
      "number_observations_unique": 461,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 58.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    }
  ]

}
  

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


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