Data quality metrics extracted from 5cpg.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": "82305a2f7454aecc5cb76b69f5b52cdf",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 63.530,
    "b": 65.721,
    "c": 77.453,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.690],
    "number_observations": 503743,
    "number_observations_unique": 35882,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.075
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 10.700
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 14.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.720,1.690],
      "number_observations_unique": 1628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.926
        },
        {
          "type": "R(meas)",
          "value": 0.973
        },
        {
          "type": "R(pim)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.706
        }
      ]
    },
    {
      "resolution_limits": [1.750,1.720],
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.872
        },
        {
          "type": "R(meas)",
          "value": 0.907
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.750],
      "number_observations_unique": 1753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.706
        },
        {
          "type": "R(meas)",
          "value": 0.732
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 14.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.898
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.780],
      "number_observations_unique": 1748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.575
        },
        {
          "type": "R(meas)",
          "value": 0.595
        },
        {
          "type": "R(pim)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.820],
      "number_observations_unique": 1745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "R(meas)",
          "value": 0.459
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 14.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 1761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "R(meas)",
          "value": 0.420
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 14.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations_unique": 1764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.306
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 14.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations_unique": 1770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.277
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 14.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 14.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.060],
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.130],
      "number_observations_unique": 1791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 14.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.210],
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 14.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "number_observations_unique": 1807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 14.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.400],
      "number_observations_unique": 1799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.520],
      "number_observations_unique": 1815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 14.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.680],
      "number_observations_unique": 1823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.180,2.890],
      "number_observations_unique": 1837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.180],
      "number_observations_unique": 1868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.590,3.640],
      "number_observations_unique": 1885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.590],
      "number_observations_unique": 2000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "R(pim)",
          "value": 0.006
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.750
High resolution limit [Å] 1.690 4.590 1.720
R(merge) 0.0730 0.0200 0.8720
R(meas) 0.0750 0.0210 0.9070
R(pim) 0.0200 0.0060 0.2460
CC(1/2) - 1.000 0.813
Completeness [%] 97.5 99.5 96.9
Multiplicity 14.0 12.1 13.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.590 0.0200 0.0210 0.0060 1.000 99.5 12.1
4.590-3.640 0.0230 0.0240 0.0070 1.000 99.3 13.5
3.640-3.180 0.0330 0.0340 0.0090 0.999 99.3 13.9
3.180-2.890 0.0480 0.0500 0.0130 0.999 99.0 14.1
2.890-2.680 0.0620 0.0650 0.0170 0.999 98.4 14.2
2.680-2.520 0.0750 0.0780 0.0200 0.998 98.6 14.3
2.520-2.400 0.0850 0.0890 0.0230 0.998 98.0 14.4
2.400-2.290 0.1000 0.1040 0.0270 0.997 98.4 14.4
2.290-2.210 0.1340 0.1390 0.0360 0.995 98.1 14.5
2.210-2.130 0.1430 0.1490 0.0390 0.995 97.9 14.5
2.130-2.060 0.1650 0.1700 0.0440 0.994 97.5 14.6
2.060-2.000 0.2020 0.2090 0.0540 0.987 97.4 14.7
2.000-1.950 0.2670 0.2770 0.0720 0.983 97.5 14.7
1.950-1.900 0.2950 0.3060 0.0790 0.973 97.2 14.7
1.900-1.860 0.4060 0.4200 0.1090 0.975 97.1 14.8
1.860-1.820 0.4430 0.4590 0.1190 0.957 96.8 14.8
1.820-1.780 0.5750 0.5950 0.1540 0.923 96.7 14.6
1.780-1.750 0.7060 0.7320 0.1920 0.898 96.4 14.4
1.750-1.720 0.8720 0.9070 0.2460 0.813 96.9 13.2
1.720-1.690 0.9260 0.9730 0.2880 0.706 89.8 10.6