Data quality metrics extracted from 4ozc.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": "e0f0ca8c7b1e30aebaa4aba19005f8c6",
  "space_group_name": "I 41",
  "unit_cell": {
    "a": 79.279,
    "b": 79.279,
    "c": 22.521,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.030,2.300],
    "number_observations": 17367,
    "number_observations_unique": 3245,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 11.900
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 5.310
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.380,2.300],
      "number_observations": 1809,
      "number_observations_unique": 329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.460
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.380],
      "number_observations": 1840,
      "number_observations_unique": 332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.520
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.480],
      "number_observations": 1806,
      "number_observations_unique": 309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.820
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.590],
      "number_observations": 1821,
      "number_observations_unique": 329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 4.300
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.510
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.730],
      "number_observations": 1699,
      "number_observations_unique": 309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 5.000
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.490
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.900],
      "number_observations": 1729,
      "number_observations_unique": 329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 7.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.230
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.120],
      "number_observations": 1675,
      "number_observations_unique": 325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 10.400
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.090
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.440],
      "number_observations": 1472,
      "number_observations_unique": 313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 17.500
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 4.660
        }
      ]
    },
    {
      "resolution_limits": [4.950,3.930],
      "number_observations": 1403,
      "number_observations_unique": 311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 26.500
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 4.390
        }
      ]
    },
    {
      "resolution_limits": [28.030,4.950],
      "number_observations": 2113,
      "number_observations_unique": 359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 39.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.850
        }
      ]
    }
  ]

}
  

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


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