Data quality metrics extracted from 5uix.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": "7e91cbf308e50aa65ff1c0c7e9663036",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 87.638,
    "b": 149.725,
    "c": 74.108,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.510],
    "number_observations": 65840,
    "number_observations_unique": 16590,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.219
      },
      {
        "type": "R(meas)",
        "value": 0.248
      },
      {
        "type": "R(pim)",
        "value": 0.115
      },
      {
        "type": "I/SigI",
        "value": 3.100
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.550,2.510],
      "number_observations_unique": 819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.700
        },
        {
          "type": "R(meas)",
          "value": 0.849
        },
        {
          "type": "R(pim)",
          "value": 0.470
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.571
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.550],
      "number_observations_unique": 801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.664
        },
        {
          "type": "R(meas)",
          "value": 0.785
        },
        {
          "type": "R(pim)",
          "value": 0.407
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.624
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.600],
      "number_observations_unique": 828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.700
        },
        {
          "type": "R(meas)",
          "value": 0.807
        },
        {
          "type": "R(pim)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.647
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.650],
      "number_observations_unique": 814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.634
        },
        {
          "type": "R(meas)",
          "value": 0.726
        },
        {
          "type": "R(pim)",
          "value": 0.344
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.740
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.700],
      "number_observations_unique": 823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.586
        },
        {
          "type": "R(meas)",
          "value": 0.669
        },
        {
          "type": "R(pim)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.750
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.760],
      "number_observations_unique": 845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "R(meas)",
          "value": 0.627
        },
        {
          "type": "R(pim)",
          "value": 0.291
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.753
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.830],
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "R(meas)",
          "value": 0.550
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.802
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.900],
      "number_observations_unique": 822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "R(meas)",
          "value": 0.509
        },
        {
          "type": "R(pim)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.787
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.980],
      "number_observations_unique": 823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "R(pim)",
          "value": 0.206
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.867
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.060],
      "number_observations_unique": 831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "R(meas)",
          "value": 0.388
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.160],
      "number_observations_unique": 819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "R(pim)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.280],
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.410],
      "number_observations_unique": 828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.263
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.560],
      "number_observations_unique": 837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.750],
      "number_observations_unique": 832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.980],
      "number_observations_unique": 833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [4.720,4.290],
      "number_observations_unique": 827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [5.410,4.720],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [6.810,5.410],
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.810],
      "number_observations_unique": 874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.600
High resolution limit [Å] 2.510 6.810 2.550
R(merge) 0.2190 0.1040 0.6640
R(meas) 0.2480 0.1180 0.7850
R(pim) 0.1150 0.0540 0.4070
CC(1/2) - 0.990 0.624
Completeness [%] 96.6 93.0 95.8
Multiplicity 4.0 4.1 3.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.810 0.1040 0.1180 0.0540 0.990 93.0 4.1
6.810-5.410 0.1300 0.1470 0.0680 0.974 94.9 4.0
5.410-4.720 0.1360 0.1540 0.0680 0.976 95.7 4.3
4.720-4.290 0.1430 0.1600 0.0700 0.980 95.4 4.5
4.290-3.980 0.1510 0.1730 0.0810 0.969 96.9 3.9
3.980-3.750 0.1870 0.2120 0.0970 0.962 97.3 4.1
3.750-3.560 0.2170 0.2450 0.1090 0.957 97.1 4.3
3.560-3.410 0.2330 0.2630 0.1180 0.942 96.6 4.3
3.410-3.280 0.2530 0.2850 0.1270 0.938 96.4 4.4
3.280-3.160 0.3000 0.3390 0.1530 0.913 96.6 4.3
3.160-3.060 0.3370 0.3880 0.1880 0.881 96.7 3.7
3.060-2.980 0.3830 0.4380 0.2060 0.867 98.7 4.0
2.980-2.900 0.4460 0.5090 0.2390 0.787 97.0 4.1
2.900-2.830 0.4850 0.5500 0.2510 0.802 97.3 4.2
2.830-2.760 0.5510 0.6270 0.2910 0.753 99.2 4.1
2.760-2.700 0.5860 0.6690 0.3140 0.750 97.5 4.0
2.700-2.650 0.6340 0.7260 0.3440 0.740 98.5 3.8
2.650-2.600 0.7000 0.8070 0.3900 0.647 96.4 3.6
2.600-2.550 0.6640 0.7850 0.4070 0.624 95.8 3.0
2.550-2.510 0.7000 0.8490 0.4700 0.571 94.9 2.7