Data quality metrics extracted from 8whl.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": "12cdfb1854d1bc0b99386d1d714d5086",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 106.221,
    "b": 106.221,
    "c": 327.051,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.20],
    "number_observations": 217234,
    "number_observations_unique": 34412,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "R(meas)",
        "value": 0.128
      },
      {
        "type": "R(pim)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 5.2
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.26,3.20],
      "number_observations_unique": 1705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.035
        },
        {
          "type": "R(meas)",
          "value": 1.130
        },
        {
          "type": "R(pim)",
          "value": 0.449
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.545
        }
      ]
    },
    {
      "resolution_limits": [3.31,3.26],
      "number_observations_unique": 1735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.842
        },
        {
          "type": "R(meas)",
          "value": 0.925
        },
        {
          "type": "R(pim)",
          "value": 0.375
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 5.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.607
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.31],
      "number_observations_unique": 1673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.716
        },
        {
          "type": "R(meas)",
          "value": 0.784
        },
        {
          "type": "R(pim)",
          "value": 0.315
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.673
        }
      ]
    },
    {
      "resolution_limits": [3.45,3.38],
      "number_observations_unique": 1749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.609
        },
        {
          "type": "R(meas)",
          "value": 0.661
        },
        {
          "type": "R(pim)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.816
        }
      ]
    },
    {
      "resolution_limits": [3.52,3.45],
      "number_observations_unique": 1716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.487
        },
        {
          "type": "R(meas)",
          "value": 0.529
        },
        {
          "type": "R(pim)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    },
    {
      "resolution_limits": [3.60,3.52],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "R(meas)",
          "value": 0.405
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [3.69,3.60],
      "number_observations_unique": 1732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.69],
      "number_observations_unique": 1746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "R(meas)",
          "value": 0.257
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [3.91,3.79],
      "number_observations_unique": 1693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.91],
      "number_observations_unique": 1705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [4.18,4.03],
      "number_observations_unique": 1716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.34,4.18],
      "number_observations_unique": 1712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [4.54,4.34],
      "number_observations_unique": 1737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.78,4.54],
      "number_observations_unique": 1717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [5.08,4.78],
      "number_observations_unique": 1730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [5.47,5.08],
      "number_observations_unique": 1705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 5.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [6.02,5.47],
      "number_observations_unique": 1728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [6.89,6.02],
      "number_observations_unique": 1723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [8.67,6.89],
      "number_observations_unique": 1727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [50.00,8.67],
      "number_observations_unique": 1762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.310
High resolution limit [Å] 3.200 8.670 3.260
R(merge) 0.1170 0.0700 0.8420
R(meas) 0.1280 0.0770 0.9250
R(pim) 0.0510 0.0310 0.3750
CC(1/2) 0.991 0.993 0.607
Completeness [%] 99.9 99.5 99.8
Multiplicity 6.3 6.1 5.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.670 0.0700 0.0770 0.0310 0.993 99.5 6.1
8.670-6.890 0.0750 0.0820 0.0330 0.992 99.8 6.0
6.890-6.020 0.0950 0.1030 0.0400 0.990 99.9 6.5
6.020-5.470 0.1040 0.1130 0.0440 0.986 100.0 6.6
5.470-5.080 0.1000 0.1100 0.0450 0.984 99.7 5.9
5.080-4.780 0.1040 0.1140 0.0450 0.981 99.9 6.4
4.780-4.540 0.1090 0.1180 0.0470 0.988 100.0 6.5
4.540-4.340 0.1200 0.1300 0.0510 0.981 99.9 6.6
4.340-4.180 0.1350 0.1460 0.0570 0.977 100.0 6.7
4.180-4.030 0.1550 0.1700 0.0700 0.974 100.0 5.7
4.030-3.910 0.1800 0.1970 0.0790 0.969 100.0 6.1
3.910-3.790 0.2120 0.2320 0.0920 0.960 100.0 6.3
3.790-3.690 0.2360 0.2570 0.1010 0.953 100.0 6.4
3.690-3.600 0.2890 0.3150 0.1230 0.935 100.0 6.5
3.600-3.520 0.3720 0.4050 0.1580 0.905 100.0 6.5
3.520-3.450 0.4870 0.5290 0.2050 0.838 100.0 6.6
3.450-3.380 0.6090 0.6610 0.2560 0.816 100.0 6.6
3.380-3.310 0.7160 0.7840 0.3150 0.673 99.9 6.0
3.310-3.260 0.8420 0.9250 0.3750 0.607 99.8 5.8
3.260-3.200 1.0350 1.1300 0.4490 0.545 99.9 6.3