Data quality metrics extracted from 7buq.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": "83a83e2c7a2be86ca779de2932f8d425",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.645,
    "b": 109.812,
    "c": 75.637,
    "alpha": 90.00,
    "beta": 94.13,
    "gamma": 90.00
  },
  "wavelengths": [0.97892],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.091],
    "number_observations_unique": 14136,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.250
      },
      {
        "type": "R(meas)",
        "value": 0.271
      },
      {
        "type": "R(pim)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 3.500
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.150,3.100],
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.048
        },
        {
          "type": "R(meas)",
          "value": 1.157
        },
        {
          "type": "R(pim)",
          "value": 0.482
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.600
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.150],
      "number_observations_unique": 676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.885
        },
        {
          "type": "R(meas)",
          "value": 0.972
        },
        {
          "type": "R(pim)",
          "value": 0.397
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.689
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.210],
      "number_observations_unique": 692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.795
        },
        {
          "type": "R(meas)",
          "value": 0.879
        },
        {
          "type": "R(pim)",
          "value": 0.367
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.700
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.270],
      "number_observations_unique": 702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.728
        },
        {
          "type": "R(meas)",
          "value": 0.795
        },
        {
          "type": "R(pim)",
          "value": 0.313
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.779
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.340],
      "number_observations_unique": 706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.676
        },
        {
          "type": "R(meas)",
          "value": 0.731
        },
        {
          "type": "R(pim)",
          "value": 0.274
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.410],
      "number_observations_unique": 681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "R(meas)",
          "value": 0.652
        },
        {
          "type": "R(pim)",
          "value": 0.247
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.490],
      "number_observations_unique": 712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "R(meas)",
          "value": 0.525
        },
        {
          "type": "R(pim)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.580],
      "number_observations_unique": 718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.437
        },
        {
          "type": "R(meas)",
          "value": 0.473
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.680],
      "number_observations_unique": 693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.415
        },
        {
          "type": "R(pim)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.368
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.910],
      "number_observations_unique": 693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [4.210,4.040],
      "number_observations_unique": 706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.251
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.210],
      "number_observations_unique": 710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.400],
      "number_observations_unique": 705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.630],
      "number_observations_unique": 703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.166
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [5.300,4.920],
      "number_observations_unique": 723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.300],
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [6.670,5.830],
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [8.400,6.670],
      "number_observations_unique": 714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.400],
      "number_observations_unique": 727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.210
High resolution limit [Å] 3.091 8.400 3.150
R(merge) 0.2500 0.0990 0.8850
R(meas) 0.2710 0.1080 0.9720
R(pim) 0.1040 0.0420 0.3970
CC(1/2) - 0.983 0.689
Completeness [%] 99.6 99.0 99.6
Multiplicity 6.6 6.4 5.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.400 0.0990 0.1080 0.0420 0.983 99.0 6.4
8.400-6.670 0.1110 0.1200 0.0440 0.993 100.0 7.2
6.670-5.830 0.1490 0.1630 0.0650 0.981 99.9 6.2
5.830-5.300 0.1620 0.1760 0.0660 0.985 100.0 6.9
5.300-4.920 0.1400 0.1510 0.0560 0.991 100.0 7.1
4.920-4.630 0.1540 0.1660 0.0620 0.985 99.9 7.2
4.630-4.400 0.1730 0.1860 0.0690 0.984 99.9 7.3
4.400-4.210 0.1850 0.2020 0.0800 0.979 99.4 6.2
4.210-4.040 0.2310 0.2510 0.0970 0.976 99.7 6.6
4.040-3.910 0.2910 0.3140 0.1180 0.963 99.7 6.9
3.910-3.780 0.3400 0.3680 0.1380 0.949 99.9 6.9
3.780-3.680 0.3850 0.4150 0.1560 0.934 99.9 7.0
3.680-3.580 0.4370 0.4730 0.1780 0.944 100.0 7.1
3.580-3.490 0.4860 0.5250 0.1970 0.912 100.0 7.0
3.490-3.410 0.6020 0.6520 0.2470 0.885 100.0 6.9
3.410-3.340 0.6760 0.7310 0.2740 0.839 100.0 7.0
3.340-3.270 0.7280 0.7950 0.3130 0.779 97.1 6.3
3.270-3.210 0.7950 0.8790 0.3670 0.700 98.2 5.5
3.210-3.150 0.8850 0.9720 0.3970 0.689 99.6 5.7
3.150-3.100 1.0480 1.1570 0.4820 0.600 99.7 5.4