Data quality metrics extracted from 4z1j.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": "05a39377d6eb2b1abfdc6fa3f3200a96",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.123,
    "b": 41.247,
    "c": 72.160,
    "alpha": 90.00,
    "beta": 104.33,
    "gamma": 90.00
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.270],
    "number_observations": 221461,
    "number_observations_unique": 99304,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "R(meas)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 13.750
      },
      {
        "type": "Completeness",
        "value": 79.800
      },
      {
        "type": "Redundancy",
        "value": 2.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.350,1.270],
      "number_observations": 26691,
      "number_observations_unique": 12514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "R(meas)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 3.010
        },
        {
          "type": "Completeness",
          "value": 62.200
        }
      ]
    },
    {
      "resolution_limits": [1.440,1.350],
      "number_observations": 34982,
      "number_observations_unique": 15069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 4.380
        },
        {
          "type": "Completeness",
          "value": 79.400
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.440],
      "number_observations": 32674,
      "number_observations_unique": 14230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 6.780
        },
        {
          "type": "Completeness",
          "value": 81.000
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.550],
      "number_observations": 30399,
      "number_observations_unique": 13367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 9.980
        },
        {
          "type": "Completeness",
          "value": 82.500
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.700],
      "number_observations": 27762,
      "number_observations_unique": 12355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 14.920
        },
        {
          "type": "Completeness",
          "value": 84.100
        }
      ]
    },
    {
      "resolution_limits": [2.200,1.900],
      "number_observations": 24505,
      "number_observations_unique": 11054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 21.600
        },
        {
          "type": "Completeness",
          "value": 85.600
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.200],
      "number_observations": 20581,
      "number_observations_unique": 9439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 26.220
        },
        {
          "type": "Completeness",
          "value": 86.400
        }
      ]
    },
    {
      "resolution_limits": [3.790,2.690],
      "number_observations": 15686,
      "number_observations_unique": 7326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 31.460
        },
        {
          "type": "Completeness",
          "value": 86.900
        }
      ]
    },
    {
      "resolution_limits": [50.0,3.790],
      "number_observations": 8181,
      "number_observations_unique": 3950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 33.230
        },
        {
          "type": "Completeness",
          "value": 84.600
        }
      ]
    }
  ]

}
  

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


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