Data quality metrics extracted from 5c31.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": "7a3350298cea829bd0929a026a39b756",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 65.589,
    "b": 152.719,
    "c": 193.753,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97945],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.1],
    "number_observations": 270396,
    "number_observations_unique": 38364,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.204
      },
      {
        "type": "R(meas)",
        "value": 0.216
      },
      {
        "type": "R(pim)",
        "value": 0.102
      },
      {
        "type": "I/SigI",
        "value": 11.8
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 7.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.15,3.1],
      "number_observations_unique": 1542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.00
        },
        {
          "type": "R(meas)",
          "value": 0.817
        },
        {
          "type": "R(pim)",
          "value": 0.978
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 81.600
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.252
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.080],
      "number_observations_unique": 1915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.966
        },
        {
          "type": "R(meas)",
          "value": 0.698
        },
        {
          "type": "R(pim)",
          "value": 0.909
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.311
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.140],
      "number_observations_unique": 1895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.758
        },
        {
          "type": "R(meas)",
          "value": 0.591
        },
        {
          "type": "R(pim)",
          "value": 0.751
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.360
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 1892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.648
        },
        {
          "type": "R(meas)",
          "value": 0.506
        },
        {
          "type": "R(pim)",
          "value": 0.649
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.466
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.260],
      "number_observations_unique": 1903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "R(meas)",
          "value": 0.376
        },
        {
          "type": "R(pim)",
          "value": 0.512
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.626
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.330],
      "number_observations_unique": 1915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.470
        },
        {
          "type": "R(meas)",
          "value": 0.345
        },
        {
          "type": "R(pim)",
          "value": 0.386
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.703
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.410],
      "number_observations_unique": 1893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "R(meas)",
          "value": 0.298
        },
        {
          "type": "R(pim)",
          "value": 0.302
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.500],
      "number_observations_unique": 1914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "R(pim)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.590],
      "number_observations_unique": 1920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "R(pim)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.700],
      "number_observations_unique": 1914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.820],
      "number_observations_unique": 1914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.201
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.950],
      "number_observations_unique": 1953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [4.300,4.110],
      "number_observations_unique": 1900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [4.530,4.300],
      "number_observations_unique": 1934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.530],
      "number_observations_unique": 1940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [5.180,4.810],
      "number_observations_unique": 1951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [5.700,5.180],
      "number_observations_unique": 1955,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [6.520,5.700],
      "number_observations_unique": 1987,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [8.210,6.520],
      "number_observations_unique": 2006,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.210],
      "number_observations_unique": 2121,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.140
High resolution limit [Å] 3.100 8.210 3.080
R(merge) 0.2040 - 0.9660
R(meas) 0.2160 - 0.6980
R(pim) 0.1020 0.0340 0.9090
CC(1/2) - 0.996 0.311
Completeness [%] 99.1 100.0 99.4
Multiplicity 7.0 6.5 6.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.210 - - 0.0340 0.996 100.0 6.5
8.210-6.520 - - 0.0540 0.992 100.0 7.0
6.520-5.700 - - 0.0830 0.979 100.0 7.2
5.700-5.180 - - 0.0740 0.981 100.0 7.2
5.180-4.810 0.0820 - 0.0700 0.984 100.0 7.2
4.810-4.530 0.1350 - 0.0730 0.983 99.9 7.3
4.530-4.300 0.2070 0.0890 0.0900 0.973 100.0 7.3
4.300-4.110 0.1860 0.1450 0.1090 0.964 100.0 7.3
4.110-3.950 0.1760 0.2230 0.1270 0.956 100.0 7.3
3.950-3.820 0.1830 0.2010 0.1380 0.953 100.0 7.3
3.820-3.700 0.2280 0.1900 0.1870 0.918 100.0 7.2
3.700-3.590 0.2770 0.1970 0.2210 0.866 99.9 7.0
3.590-3.500 0.3210 0.2450 0.2580 0.843 100.0 7.2
3.500-3.410 0.3490 0.2980 0.3020 0.801 100.0 7.2
3.410-3.330 0.4700 0.3450 0.3860 0.703 100.0 7.1
3.330-3.260 0.5470 0.3760 0.5120 0.626 99.9 7.1
3.260-3.200 0.6480 0.5060 0.6490 0.466 99.9 7.0
3.200-3.140 0.7580 0.5910 0.7510 0.360 99.9 7.0
3.150-3.100 0.0000 0.8170 0.9780 0.252 81.6 5.7
3.140-3.080 0.9660 0.6980 0.9090 0.311 99.4 6.7