Data quality metrics extracted from 8iy1.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": "ed81be3bd303a3286ddc9b3966c96d1e",
  "space_group_name": "P 3 2 1",
  "unit_cell": {
    "a": 103.590,
    "b": 103.590,
    "c": 101.436,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.10],
    "number_observations": 638202,
    "number_observations_unique": 36272,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "R(meas)",
        "value": 0.099
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 10.1
      },
      {
        "type": "Completeness",
        "value": 98.1
      },
      {
        "type": "Redundancy",
        "value": 17.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.10],
      "number_observations_unique": 1648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.845
        },
        {
          "type": "R(meas)",
          "value": 0.879
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 92.8
        },
        {
          "type": "Redundancy",
          "value": 13.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.14],
      "number_observations_unique": 1727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.670
        },
        {
          "type": "R(meas)",
          "value": 0.694
        },
        {
          "type": "R(pim)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 94.1
        },
        {
          "type": "Redundancy",
          "value": 14.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.18],
      "number_observations_unique": 1752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "R(meas)",
          "value": 0.565
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 95.9
        },
        {
          "type": "Redundancy",
          "value": 15.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.22],
      "number_observations_unique": 1820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "R(meas)",
          "value": 0.499
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 16.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.26],
      "number_observations_unique": 1770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "R(meas)",
          "value": 0.450
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 17.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.31],
      "number_observations_unique": 1804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 18.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.37],
      "number_observations_unique": 1794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.343
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 17.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.42],
      "number_observations_unique": 1786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 19.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.49],
      "number_observations_unique": 1810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.278
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 19.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.56],
      "number_observations_unique": 1832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.224
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 18.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.65],
      "number_observations_unique": 1805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 17.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.74],
      "number_observations_unique": 1811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 18.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.85],
      "number_observations_unique": 1822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 18.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.98],
      "number_observations_unique": 1830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 19.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.33,3.14],
      "number_observations_unique": 1842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 18.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.33],
      "number_observations_unique": 1831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 18.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.95,3.59],
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 18.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.95],
      "number_observations_unique": 1879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 17.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.70,4.52],
      "number_observations_unique": 1882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 17.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.70],
      "number_observations_unique": 1980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 16.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.180
High resolution limit [Å] 2.100 5.700 2.140
R(merge) 0.0970 0.0450 0.6700
R(meas) 0.0990 0.0470 0.6940
R(pim) 0.0230 0.0110 0.1800
CC(1/2) 0.997 0.999 0.935
Completeness [%] 98.1 99.2 94.1
Multiplicity 17.6 16.4 14.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.700 0.0450 0.0470 0.0110 0.999 99.2 16.4
5.700-4.520 0.0550 0.0560 0.0130 0.999 99.4 17.2
4.520-3.950 0.0540 0.0550 0.0130 0.999 99.4 17.9
3.950-3.590 0.0600 0.0620 0.0140 0.999 98.9 18.1
3.590-3.330 0.0780 0.0810 0.0190 0.999 99.2 18.1
3.330-3.140 0.0870 0.0890 0.0210 0.998 98.9 18.2
3.140-2.980 0.1070 0.1100 0.0250 0.998 99.3 19.1
2.980-2.850 0.1300 0.1330 0.0310 0.998 98.5 18.3
2.850-2.740 0.1530 0.1580 0.0360 0.997 99.1 18.9
2.740-2.650 0.1840 0.1900 0.0440 0.995 98.2 17.8
2.650-2.560 0.2180 0.2240 0.0510 0.995 98.6 18.7
2.560-2.490 0.2700 0.2780 0.0630 0.993 98.5 19.2
2.490-2.420 0.2820 0.2890 0.0650 0.993 98.5 19.1
2.420-2.370 0.3430 0.3530 0.0830 0.987 98.4 17.7
2.370-2.310 0.4020 0.4130 0.0950 0.986 98.2 18.6
2.310-2.260 0.4380 0.4500 0.1060 0.984 98.1 17.9
2.260-2.220 0.4830 0.4990 0.1220 0.977 97.9 16.4
2.220-2.180 0.5460 0.5650 0.1420 0.968 95.9 15.5
2.180-2.140 0.6700 0.6940 0.1800 0.935 94.1 14.6
2.140-2.100 0.8450 0.8790 0.2350 0.890 92.8 13.6