Data quality metrics extracted from 3tkb.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": "7a7b8e91535d70e502fecd78dc31bfb1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.53,
    "b": 39.71,
    "c": 66.73,
    "alpha": 90.00,
    "beta": 97.91,
    "gamma": 90.00
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.040,1.399],
    "number_observations_unique": 30527,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 42.29
      },
      {
        "type": "Completeness",
        "value": 69.6
      },
      {
        "type": "Redundancy",
        "value": 3.567
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.500],
      "number_observations": 4555,
      "number_observations_unique": 1951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 17.800
        },
        {
          "type": "Completeness",
          "value": 38.400
        },
        {
          "type": "Redundancy",
          "value": 2.300
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.580],
      "number_observations": 7404,
      "number_observations_unique": 3005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 18.400
        },
        {
          "type": "Completeness",
          "value": 62.600
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.680],
      "number_observations": 11248,
      "number_observations_unique": 3894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 19.400
        },
        {
          "type": "Completeness",
          "value": 85.700
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.790],
      "number_observations": 16958,
      "number_observations_unique": 4284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 23.300
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [2.120,1.940],
      "number_observations": 16361,
      "number_observations_unique": 3930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 28.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.120],
      "number_observations": 14917,
      "number_observations_unique": 3577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 32.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.370],
      "number_observations": 13261,
      "number_observations_unique": 3176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 33.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.350,2.740],
      "number_observations": 11240,
      "number_observations_unique": 2702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 32.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.350],
      "number_observations": 8432,
      "number_observations_unique": 2079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 33.400
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [34.040,4.740],
      "number_observations": 4184,
      "number_observations_unique": 1094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 38.000
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    }
  ]

}
  

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


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