Data quality metrics extracted from 4tmx.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": "473e38ffad39b074f9b1e70c0c84eab9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.53,
    "b": 116.82,
    "c": 66.49,
    "alpha": 90.00,
    "beta": 101.02,
    "gamma": 90.00
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.43,1.500],
    "number_observations": 542891,
    "number_observations_unique": 131458,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 24.4
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 4.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.590,1.500],
      "number_observations": 36090,
      "number_observations_unique": 9467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "R(meas)",
          "value": 0.598
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 39964,
      "number_observations_unique": 9482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "R(meas)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 3.770
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.580],
      "number_observations": 38896,
      "number_observations_unique": 9232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 4.770
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 37065,
      "number_observations_unique": 8942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 5.870
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 35447,
      "number_observations_unique": 8673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 7.390
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 31617,
      "number_observations_unique": 8321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 9.230
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.790],
      "number_observations": 34375,
      "number_observations_unique": 8093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 13.160
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 33382,
      "number_observations_unique": 7806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 16.500
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.940],
      "number_observations": 31902,
      "number_observations_unique": 7495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 20.910
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.020],
      "number_observations": 30407,
      "number_observations_unique": 7193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 27.610
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.120],
      "number_observations": 26808,
      "number_observations_unique": 6777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 33.240
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.240],
      "number_observations": 27067,
      "number_observations_unique": 6450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 41.790
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.370],
      "number_observations": 26542,
      "number_observations_unique": 6092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 50.380
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations": 24149,
      "number_observations_unique": 5632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 56.470
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.740],
      "number_observations": 21703,
      "number_observations_unique": 5201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.013
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 64.510
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.000],
      "number_observations": 17627,
      "number_observations_unique": 4648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.010
        },
        {
          "type": "R(meas)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 78.960
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.350],
      "number_observations": 17990,
      "number_observations_unique": 4172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.009
        },
        {
          "type": "R(meas)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 104.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.870],
      "number_observations": 14927,
      "number_observations_unique": 3539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.010
        },
        {
          "type": "R(meas)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 122.000
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [6.710,4.740],
      "number_observations": 10235,
      "number_observations_unique": 2717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "R(meas)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 104.770
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [46.43,6.710],
      "number_observations": 6698,
      "number_observations_unique": 1523,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 119.580
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    }
  ]

}
  

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


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