Data quality metrics extracted from 4ktd.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": "181ab393b0c9e122fa5cfc3b895d8f1d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 44.92,
    "b": 71.50,
    "c": 154.24,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.00,2.000],
    "number_observations_unique": 33654,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 12.340
      },
      {
        "type": "Completeness",
        "value": 97.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 11869,
      "number_observations_unique": 2470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.540
        },
        {
          "type": "I/SigI",
          "value": 4.590
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 11488,
      "number_observations_unique": 2356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "I/SigI",
          "value": 5.120
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 11619,
      "number_observations_unique": 2348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations": 11286,
      "number_observations_unique": 2260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 6.730
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.240],
      "number_observations": 10931,
      "number_observations_unique": 2168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 7.460
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations": 10899,
      "number_observations_unique": 2128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 8.140
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 10669,
      "number_observations_unique": 2047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "I/SigI",
          "value": 8.630
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations": 10369,
      "number_observations_unique": 1975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 9.860
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations": 10071,
      "number_observations_unique": 1894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 11.380
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.700],
      "number_observations": 9891,
      "number_observations_unique": 1837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 12.780
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.830],
      "number_observations": 9351,
      "number_observations_unique": 1741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 14.800
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "number_observations": 8793,
      "number_observations_unique": 1620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 16.760
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "number_observations": 8386,
      "number_observations_unique": 1553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 18.580
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "number_observations": 7732,
      "number_observations_unique": 1437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 20.190
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.650],
      "number_observations": 7109,
      "number_observations_unique": 1337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 21.240
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.000],
      "number_observations": 6576,
      "number_observations_unique": 1232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 22.610
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "number_observations": 6027,
      "number_observations_unique": 1086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 23.870
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "number_observations": 5704,
      "number_observations_unique": 947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 23.950
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [8.940,6.320],
      "number_observations": 4974,
      "number_observations_unique": 773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 25.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [38.816,8.940],
      "number_observations": 2673,
      "number_observations_unique": 445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 26.400
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    }
  ]

}
  

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


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