Data quality metrics extracted from 8c5g.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": "592a96f52321aa31897cfda2c2eae419",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.88,
    "b": 194.45,
    "c": 74.05,
    "alpha": 90.00,
    "beta": 92.33,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.7],
    "number_observations_unique": 36045,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.345
      },
      {
        "type": "R(meas)",
        "value": 0.37200000000000005
      },
      {
        "type": "I/SigI",
        "value": 15.60
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.888
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.77,2.70],
      "number_observations_unique": 2687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.169
        },
        {
          "type": "R(meas)",
          "value": 1.266
        },
        {
          "type": "CC(1/2)",
          "value": 0.629
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.77],
      "number_observations_unique": 2573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.873
        },
        {
          "type": "R(meas)",
          "value": 0.945
        },
        {
          "type": "CC(1/2)",
          "value": 0.755
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.85],
      "number_observations_unique": 2552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6559999999999999
        },
        {
          "type": "R(meas)",
          "value": 0.713
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.93],
      "number_observations_unique": 2423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.506
        },
        {
          "type": "R(meas)",
          "value": 0.5479999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.02],
      "number_observations_unique": 2388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "R(meas)",
          "value": 0.44299999999999995
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.12],
      "number_observations_unique": 2217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.33799999999999997
        },
        {
          "type": "R(meas)",
          "value": 0.369
        },
        {
          "type": "CC(1/2)",
          "value": 0.9670000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.23],
      "number_observations_unique": 2256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.257
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.49,3.35],
      "number_observations_unique": 2102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.20199999999999999
        },
        {
          "type": "R(meas)",
          "value": 0.21899999999999997
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.64,3.49],
      "number_observations_unique": 2068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.20199999999999999
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.64],
      "number_observations_unique": 1957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.242
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.82],
      "number_observations_unique": 1873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.24
        },
        {
          "type": "CC(1/2)",
          "value": 0.9790000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.27,4.02],
      "number_observations_unique": 1789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "CC(1/2)",
          "value": 0.9390000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.56,4.27],
      "number_observations_unique": 1622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.271
        },
        {
          "type": "CC(1/2)",
          "value": 0.9520000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.93,4.56],
      "number_observations_unique": 1526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.29100000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.8029999999999999
        }
      ]
    },
    {
      "resolution_limits": [5.4,4.93],
      "number_observations_unique": 1441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.33
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [6.04,5.40],
      "number_observations_unique": 1297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "R(meas)",
          "value": 0.349
        },
        {
          "type": "CC(1/2)",
          "value": 0.98
        }
      ]
    },
    {
      "resolution_limits": [6.97,6.04],
      "number_observations_unique": 1138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "R(meas)",
          "value": 0.426
        },
        {
          "type": "CC(1/2)",
          "value": 0.9840000000000001
        }
      ]
    },
    {
      "resolution_limits": [8.54,6.97],
      "number_observations_unique": 961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(meas)",
          "value": 0.43
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [12.07,8.54],
      "number_observations_unique": 756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.41
        },
        {
          "type": "R(meas)",
          "value": 0.444
        },
        {
          "type": "CC(1/2)",
          "value": 0.74
        }
      ]
    },
    {
      "resolution_limits": [50,12.07],
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.48
        },
        {
          "type": "R(meas)",
          "value": 0.515
        },
        {
          "type": "CC(1/2)",
          "value": 0.818
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.850
High resolution limit [Å] 2.700 12.070 2.770
R(merge) 0.3450 0.4800 0.8730
R(meas) 0.3720 0.5150 0.9450
CC(1/2) 0.888 0.818 0.755
Completeness [%] 99.3 - -
Multiplicity 6.5 - -


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

Resolution [Å] R(merge) R(meas) CC(1/2)
50.000-12.070 0.4800 0.5150 0.818
12.070-8.540 0.4100 0.4440 0.740
8.540-6.970 0.3970 0.4300 0.925
6.970-6.040 0.3960 0.4260 0.984
6.040-5.400 0.3250 0.3490 0.980
5.400-4.930 0.3070 0.3300 0.985
4.930-4.560 0.2680 0.2910 0.803
4.560-4.270 0.2510 0.2710 0.952
4.270-4.020 0.2640 0.2850 0.939
4.020-3.820 0.2210 0.2400 0.979
3.820-3.640 0.2230 0.2420 0.987
3.640-3.490 0.2020 0.2180 0.961
3.490-3.350 0.2020 0.2190 0.992
3.350-3.230 0.2370 0.2570 0.985
3.230-3.120 0.3380 0.3690 0.967
3.120-3.020 0.4080 0.4430 0.951
3.020-2.930 0.5060 0.5480 0.912
2.930-2.850 0.6560 0.7130 0.865
2.850-2.770 0.8730 0.9450 0.755
2.770-2.700 1.1690 1.2660 0.629