Data quality metrics extracted from 3dkj.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": "44d89430cfae249a82abcc0af498083c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 61.257,
    "b": 106.811,
    "c": 83.045,
    "alpha": 90.00,
    "beta": 96.72,
    "gamma": 90.00
  },
  "wavelengths": [1.29000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.900],
    "number_observations_unique": 74005,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 6.900
      },
      {
        "type": "Completeness",
        "value": 88.600
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.97,1.90],
      "number_observations_unique": 3402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 40.80
        },
        {
          "type": "Redundancy",
          "value": 2.60
        }
      ]
    },
    {
      "resolution_limits": [2.05,1.97],
      "number_observations_unique": 5333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 64.20
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.05],
      "number_observations_unique": 7047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 84.80
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.14],
      "number_observations_unique": 8040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 96.20
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.25],
      "number_observations_unique": 8257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.39],
      "number_observations_unique": 8351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [2.84,2.58],
      "number_observations_unique": 8338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.25,2.84],
      "number_observations_unique": 8392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [4.08,3.25],
      "number_observations_unique": 8373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [20.00,4.08],
      "number_observations_unique": 8472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    }
  ]

}
  

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


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