Data quality metrics extracted from 4djt.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": "1206ecacf3b98b820bcab76b9e9d94ae",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.57,
    "b": 89.25,
    "c": 54.98,
    "alpha": 90.00,
    "beta": 108.06,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.800],
    "number_observations_unique": 34910,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 34.93
      },
      {
        "type": "Completeness",
        "value": 96.3
      },
      {
        "type": "Redundancy",
        "value": 9.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.800],
      "number_observations": 16040,
      "number_observations_unique": 2375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 5.600
        },
        {
          "type": "Completeness",
          "value": 89.1
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 15875,
      "number_observations_unique": 2365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 6.700
        },
        {
          "type": "Completeness",
          "value": 90.7
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 14528,
      "number_observations_unique": 2307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 8.990
        },
        {
          "type": "Completeness",
          "value": 91.1
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 16468,
      "number_observations_unique": 2343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 10.190
        },
        {
          "type": "Completeness",
          "value": 95.4
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations": 14262,
      "number_observations_unique": 2220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 13.900
        },
        {
          "type": "Completeness",
          "value": 93.5
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations": 16137,
      "number_observations_unique": 2262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 16.250
        },
        {
          "type": "Completeness",
          "value": 97.9
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "number_observations": 15599,
      "number_observations_unique": 2202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 18.950
        },
        {
          "type": "Completeness",
          "value": 98.2
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations": 14354,
      "number_observations_unique": 2013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 22.710
        },
        {
          "type": "Completeness",
          "value": 93.8
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.320],
      "number_observations": 17478,
      "number_observations_unique": 2020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 26.360
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.430],
      "number_observations": 17782,
      "number_observations_unique": 1958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 29.790
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.550],
      "number_observations": 17456,
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 34.060
        },
        {
          "type": "Completeness",
          "value": 98.8
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.680],
      "number_observations": 18010,
      "number_observations_unique": 1754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 39.250
        },
        {
          "type": "Completeness",
          "value": 99.3
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.850],
      "number_observations": 18628,
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 48.820
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.040],
      "number_observations": 19260,
      "number_observations_unique": 1552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 61.860
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.290],
      "number_observations": 20419,
      "number_observations_unique": 1419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 81.130
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.600],
      "number_observations": 17816,
      "number_observations_unique": 1269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 94.180
        },
        {
          "type": "Completeness",
          "value": 99.2
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.020],
      "number_observations": 16831,
      "number_observations_unique": 1150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 100.480
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.650],
      "number_observations": 14274,
      "number_observations_unique": 970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 101.360
        },
        {
          "type": "Completeness",
          "value": 99.4
        }
      ]
    },
    {
      "resolution_limits": [8.050,5.690],
      "number_observations": 11213,
      "number_observations_unique": 762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 95.050
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [50,8.050],
      "number_observations": 5786,
      "number_observations_unique": 429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 111.610
        },
        {
          "type": "Completeness",
          "value": 98.4
        }
      ]
    }
  ]

}
  

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


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