Data quality metrics extracted from 8ir2.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": "8298c8af3a66f0e854c6ebf9a208bb38",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 40.352,
    "b": 76.203,
    "c": 141.614,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.75],
    "number_observations": 520523,
    "number_observations_unique": 44776,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.170
      },
      {
        "type": "R(meas)",
        "value": 0.178
      },
      {
        "type": "R(pim)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 3.7
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 11.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.78,1.75],
      "number_observations_unique": 2159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.126
        },
        {
          "type": "R(meas)",
          "value": 1.206
        },
        {
          "type": "R(pim)",
          "value": 0.428
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 7.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.715
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.78],
      "number_observations_unique": 2201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.008
        },
        {
          "type": "R(meas)",
          "value": 1.072
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.817
        }
      ]
    },
    {
      "resolution_limits": [1.85,1.81],
      "number_observations_unique": 2200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.904
        },
        {
          "type": "R(meas)",
          "value": 0.953
        },
        {
          "type": "R(pim)",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.863
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.85],
      "number_observations_unique": 2211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.783
        },
        {
          "type": "R(meas)",
          "value": 0.821
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.893
        }
      ]
    },
    {
      "resolution_limits": [1.93,1.89],
      "number_observations_unique": 2197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.696
        },
        {
          "type": "R(meas)",
          "value": 0.730
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.93],
      "number_observations_unique": 2199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.647
        },
        {
          "type": "R(meas)",
          "value": 0.680
        },
        {
          "type": "R(pim)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.97],
      "number_observations_unique": 2238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.603
        },
        {
          "type": "R(meas)",
          "value": 0.630
        },
        {
          "type": "R(pim)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.02],
      "number_observations_unique": 2171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "R(meas)",
          "value": 0.544
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.07],
      "number_observations_unique": 2256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "R(meas)",
          "value": 0.455
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.14],
      "number_observations_unique": 2222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.417
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.20],
      "number_observations_unique": 2202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "R(meas)",
          "value": 0.391
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.28],
      "number_observations_unique": 2245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.38],
      "number_observations_unique": 2203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.48],
      "number_observations_unique": 2246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.248
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.61],
      "number_observations_unique": 2241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.78],
      "number_observations_unique": 2249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.99],
      "number_observations_unique": 2280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.77,3.29],
      "number_observations_unique": 2279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.75,3.77],
      "number_observations_unique": 2325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.75],
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 11.8
        },
        {
          "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 1.810
High resolution limit [Å] 1.750 4.750 1.780
R(merge) 0.1700 0.0570 1.0080
R(meas) 0.1780 0.0600 1.0720
R(pim) 0.0510 0.0170 0.3620
CC(1/2) 0.999 0.999 0.817
Completeness [%] 100.0 99.9 100.0
Multiplicity 11.6 11.8 8.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.750 0.0570 0.0600 0.0170 0.999 99.9 11.8
4.750-3.770 0.0680 0.0710 0.0200 0.998 100.0 12.8
3.770-3.290 0.0880 0.0910 0.0250 0.998 100.0 12.8
3.290-2.990 0.1270 0.1320 0.0360 0.996 100.0 13.3
2.990-2.780 0.1670 0.1740 0.0480 0.995 100.0 12.8
2.780-2.610 0.2070 0.2150 0.0600 0.994 100.0 12.8
2.610-2.480 0.2380 0.2480 0.0680 0.992 100.0 12.8
2.480-2.380 0.2830 0.2940 0.0800 0.990 100.0 13.1
2.380-2.280 0.3240 0.3380 0.0950 0.986 100.0 12.3
2.280-2.200 0.3750 0.3910 0.1090 0.981 100.0 12.6
2.200-2.140 0.4000 0.4170 0.1180 0.981 100.0 12.1
2.140-2.070 0.4350 0.4550 0.1320 0.973 100.0 11.5
2.070-2.020 0.5210 0.5440 0.1570 0.953 100.0 11.7
2.020-1.970 0.6030 0.6300 0.1820 0.944 100.0 11.5
1.970-1.930 0.6470 0.6800 0.2070 0.924 100.0 10.6
1.930-1.890 0.6960 0.7300 0.2180 0.904 100.0 10.8
1.890-1.850 0.7830 0.8210 0.2460 0.893 100.0 10.7
1.850-1.810 0.9040 0.9530 0.3000 0.863 100.0 9.7
1.810-1.780 1.0080 1.0720 0.3620 0.817 100.0 8.7
1.780-1.750 1.1260 1.2060 0.4280 0.715 99.5 7.9