Data quality metrics extracted from 7uiq.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": "90d1770c8e9ca8ac8f9919ec57b8094b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 43.433,
    "b": 137.416,
    "c": 156.473,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.110],
    "number_observations_unique": 16346,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.266
      },
      {
        "type": "R(meas)",
        "value": 0.300
      },
      {
        "type": "R(pim)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 3.900
      },
      {
        "type": "Completeness",
        "value": 93.400
      },
      {
        "type": "Redundancy",
        "value": 4.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.170,3.120],
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.670
        },
        {
          "type": "R(meas)",
          "value": 0.783
        },
        {
          "type": "R(pim)",
          "value": 0.395
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.565
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.170],
      "number_observations_unique": 777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.604
        },
        {
          "type": "R(meas)",
          "value": 0.704
        },
        {
          "type": "R(pim)",
          "value": 0.351
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.550
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.230],
      "number_observations_unique": 779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "R(meas)",
          "value": 0.565
        },
        {
          "type": "R(pim)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.683
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.290],
      "number_observations_unique": 796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.431
        },
        {
          "type": "R(meas)",
          "value": 0.497
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.752
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.360],
      "number_observations_unique": 769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.775
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.430],
      "number_observations_unique": 785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "R(meas)",
          "value": 0.552
        },
        {
          "type": "R(pim)",
          "value": 0.248
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.510],
      "number_observations_unique": 794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.354
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.600],
      "number_observations_unique": 764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.337
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 90.100
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.856
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.700],
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "R(pim)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.810],
      "number_observations_unique": 809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "R(pim)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.930],
      "number_observations_unique": 786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "R(meas)",
          "value": 0.297
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [4.230,4.070],
      "number_observations_unique": 810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.267
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [4.430,4.230],
      "number_observations_unique": 815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.430],
      "number_observations_unique": 803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 93.500
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.660],
      "number_observations_unique": 838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [5.330,4.950],
      "number_observations_unique": 838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [5.870,5.330],
      "number_observations_unique": 850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [6.720,5.870],
      "number_observations_unique": 898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [8.460,6.720],
      "number_observations_unique": 927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.460],
      "number_observations_unique": 977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.230
High resolution limit [Å] 3.110 8.460 3.170
R(merge) 0.2660 0.1340 0.6040
R(meas) 0.3000 0.1500 0.7040
R(pim) 0.1340 0.0660 0.3510
CC(1/2) - 0.975 0.550
Completeness [%] 93.4 97.6 90.8
Multiplicity 4.6 5.2 3.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.460 0.1340 0.1500 0.0660 0.975 97.6 5.2
8.460-6.720 0.2110 0.2320 0.0950 0.966 100.0 5.9
6.720-5.870 0.2910 0.3210 0.1320 0.921 99.6 5.8
5.870-5.330 0.3070 0.3380 0.1380 0.907 97.1 5.7
5.330-4.950 0.2650 0.2910 0.1190 0.942 95.3 5.5
4.950-4.660 0.2110 0.2330 0.0980 0.961 93.8 5.3
4.660-4.430 0.1940 0.2160 0.0930 0.955 93.5 4.9
4.430-4.230 0.2150 0.2410 0.1050 0.949 92.7 4.7
4.230-4.070 0.2370 0.2670 0.1190 0.927 92.7 4.5
4.070-3.930 0.2620 0.2970 0.1350 0.919 92.8 4.3
3.930-3.810 0.2750 0.3110 0.1430 0.908 92.1 4.2
3.810-3.700 0.2650 0.3020 0.1410 0.896 91.4 4.2
3.700-3.600 0.2950 0.3370 0.1580 0.856 90.1 4.0
3.600-3.510 0.3100 0.3540 0.1670 0.844 90.5 4.0
3.510-3.430 0.4900 0.5520 0.2480 0.801 92.0 3.9
3.430-3.360 0.3550 0.4090 0.1980 0.775 90.9 3.8
3.360-3.290 0.4310 0.4970 0.2410 0.752 90.8 3.7
3.290-3.230 0.4890 0.5650 0.2760 0.683 91.0 3.7
3.230-3.170 0.6040 0.7040 0.3510 0.550 90.8 3.6
3.170-3.120 0.6700 0.7830 0.3950 0.565 91.9 3.5