Data quality metrics extracted from 4j28.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": "e6110141fc4aa0cd5c1198f467c79084",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.728,
    "b": 95.611,
    "c": 96.988,
    "alpha": 90.00,
    "beta": 91.21,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.013,1.730],
    "number_observations_unique": 128218,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 12.800
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 3.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.820,1.730],
      "number_observations": 56453,
      "number_observations_unique": 17914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.820],
      "number_observations": 58100,
      "number_observations_unique": 17917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.930],
      "number_observations": 56638,
      "number_observations_unique": 16892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.070],
      "number_observations": 51448,
      "number_observations_unique": 15654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 5.100
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.230],
      "number_observations": 46972,
      "number_observations_unique": 14423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 8.000
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.450],
      "number_observations": 43459,
      "number_observations_unique": 13013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 12.700
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.740],
      "number_observations": 35624,
      "number_observations_unique": 11399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 16.100
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.160],
      "number_observations": 30383,
      "number_observations_unique": 9486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [5.470,3.870],
      "number_observations": 22692,
      "number_observations_unique": 7382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 25.200
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [29.013,5.470],
      "number_observations": 13414,
      "number_observations_unique": 4138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 34.900
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    }
  ]

}
  

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


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