Data quality metrics extracted from 3tk1.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": "f466f211e86abd0bbe17e1c51c21583e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.38,
    "b": 106.43,
    "c": 134.04,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.400],
    "number_observations_unique": 23270,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 17.070
      },
      {
        "type": "Completeness",
        "value": 94.800
      },
      {
        "type": "Redundancy",
        "value": 5.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.460,2.400],
      "number_observations": 9128,
      "number_observations_unique": 1743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.519
        },
        {
          "type": "I/SigI",
          "value": 3.020
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.460],
      "number_observations": 8635,
      "number_observations_unique": 1689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "I/SigI",
          "value": 3.480
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.530],
      "number_observations": 8805,
      "number_observations_unique": 1646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 4.270
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.600],
      "number_observations": 8177,
      "number_observations_unique": 1583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "I/SigI",
          "value": 5.050
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.680],
      "number_observations": 8246,
      "number_observations_unique": 1526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.770],
      "number_observations": 8014,
      "number_observations_unique": 1499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 6.780
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.870],
      "number_observations": 7768,
      "number_observations_unique": 1431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 8.720
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.980],
      "number_observations": 7596,
      "number_observations_unique": 1396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 10.800
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.100],
      "number_observations": 7075,
      "number_observations_unique": 1333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 13.210
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.240],
      "number_observations": 6564,
      "number_observations_unique": 1250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 16.840
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.390],
      "number_observations": 6137,
      "number_observations_unique": 1198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 21.500
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.580],
      "number_observations": 5416,
      "number_observations_unique": 1093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 26.100
        },
        {
          "type": "Completeness",
          "value": 91.000
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.790],
      "number_observations": 5067,
      "number_observations_unique": 1021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 30.450
        },
        {
          "type": "Completeness",
          "value": 91.200
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.060],
      "number_observations": 5339,
      "number_observations_unique": 1001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 36.900
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [4.800,4.380],
      "number_observations": 4893,
      "number_observations_unique": 924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 40.330
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.800],
      "number_observations": 4430,
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 38.840
        },
        {
          "type": "Completeness",
          "value": 93.200
        }
      ]
    },
    {
      "resolution_limits": [6.200,5.370],
      "number_observations": 3797,
      "number_observations_unique": 728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 33.120
        },
        {
          "type": "Completeness",
          "value": 91.900
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.200],
      "number_observations": 3348,
      "number_observations_unique": 631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 41.460
        },
        {
          "type": "Completeness",
          "value": 91.300
        }
      ]
    },
    {
      "resolution_limits": [10.730,7.590],
      "number_observations": 2666,
      "number_observations_unique": 500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 57.930
        },
        {
          "type": "Completeness",
          "value": 90.700
        }
      ]
    },
    {
      "resolution_limits": [50,10.730],
      "number_observations": 1192,
      "number_observations_unique": 238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 62.890
        },
        {
          "type": "Completeness",
          "value": 72.600
        }
      ]
    }
  ]

}
  

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


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