Data quality metrics extracted from 8gs5.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": "452fa7421c34d19b68d6f7048d704048",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 159.259,
    "b": 490.331,
    "c": 330.456,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,4.486],
    "number_observations_unique": 69186,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.203
      },
      {
        "type": "R(meas)",
        "value": 0.233
      },
      {
        "type": "R(pim)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 2.800
      },
      {
        "type": "Completeness",
        "value": 89.300
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.660,4.500],
      "number_observations_unique": 7068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.809
        },
        {
          "type": "R(meas)",
          "value": 0.933
        },
        {
          "type": "R(pim)",
          "value": 0.454
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.606
        }
      ]
    },
    {
      "resolution_limits": [4.850,4.660],
      "number_observations_unique": 7017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.640
        },
        {
          "type": "R(meas)",
          "value": 0.738
        },
        {
          "type": "R(pim)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.703
        }
      ]
    },
    {
      "resolution_limits": [5.070,4.850],
      "number_observations_unique": 7003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "R(meas)",
          "value": 0.656
        },
        {
          "type": "R(pim)",
          "value": 0.316
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.753
        }
      ]
    },
    {
      "resolution_limits": [5.330,5.070],
      "number_observations_unique": 6990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "R(meas)",
          "value": 0.632
        },
        {
          "type": "R(pim)",
          "value": 0.302
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.753
        }
      ]
    },
    {
      "resolution_limits": [5.670,5.330],
      "number_observations_unique": 6936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "R(meas)",
          "value": 0.585
        },
        {
          "type": "R(pim)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.766
        }
      ]
    },
    {
      "resolution_limits": [6.110,5.670],
      "number_observations_unique": 6911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "R(meas)",
          "value": 0.488
        },
        {
          "type": "R(pim)",
          "value": 0.242
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    },
    {
      "resolution_limits": [6.720,6.110],
      "number_observations_unique": 6841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.337
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [7.690,6.720],
      "number_observations_unique": 6872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [9.670,7.690],
      "number_observations_unique": 6810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 87.200
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [50.000,9.670],
      "number_observations_unique": 6738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 83.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 4.850
High resolution limit [Å] 4.486 9.670 4.660
R(merge) 0.2030 0.0670 0.6400
R(meas) 0.2330 0.0760 0.7380
R(pim) 0.1110 0.0350 0.3580
CC(1/2) - 0.988 0.703
Completeness [%] 89.3 83.3 91.7
Multiplicity 4.0 3.9 4.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-9.670 0.0670 0.0760 0.0350 0.988 83.3 3.9
9.670-7.690 0.0950 0.1070 0.0490 0.986 87.2 4.2
7.690-6.720 0.1680 0.1900 0.0870 0.960 88.6 4.4
6.720-6.110 0.2950 0.3370 0.1590 0.884 88.6 4.1
6.110-5.670 0.4190 0.4880 0.2420 0.791 89.5 3.8
5.670-5.330 0.5080 0.5850 0.2820 0.766 90.3 4.0
5.330-5.070 0.5510 0.6320 0.3020 0.753 90.9 4.1
5.070-4.850 0.5710 0.6560 0.3160 0.753 91.4 4.0
4.850-4.660 0.6400 0.7380 0.3580 0.703 91.7 4.0
4.660-4.500 0.8090 0.9330 0.4540 0.606 92.1 4.0