Data quality metrics extracted from 7lj4.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": "7b1ead179fc4093f9992663d103579bd",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 80.28,
    "b": 136.88,
    "c": 95.58,
    "alpha": 90.00,
    "beta": 94.24,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.66,2.782],
    "number_observations_unique": 32708,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.3906
      },
      {
        "type": "R(meas)",
        "value": 0.4065
      },
      {
        "type": "R(pim)",
        "value": 0.1116
      },
      {
        "type": "I/SigI",
        "value": 4.69
      },
      {
        "type": "Completeness",
        "value": 63.22
      },
      {
        "type": "Redundancy",
        "value": 13.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [47.659,8.233],
      "number_observations_unique": 2043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 18.505
        },
        {
          "type": "Completeness",
          "value": 99.41
        },
        {
          "type": "Redundancy",
          "value": 6.46
        },
        {
          "type": "CC(1/2)",
          "value": 0.9831
        }
      ]
    },
    {
      "resolution_limits": [8.233,6.518],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 13.385
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.98
        },
        {
          "type": "CC(1/2)",
          "value": 0.9844
        }
      ]
    },
    {
      "resolution_limits": [6.518,5.683],
      "number_observations_unique": 2046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 10.101
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.20
        },
        {
          "type": "CC(1/2)",
          "value": 0.9825
        }
      ]
    },
    {
      "resolution_limits": [5.683,5.165],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 9.860
        },
        {
          "type": "Completeness",
          "value": 99.95
        },
        {
          "type": "Redundancy",
          "value": 6.71
        },
        {
          "type": "CC(1/2)",
          "value": 0.9811
        }
      ]
    },
    {
      "resolution_limits": [5.165,4.789],
      "number_observations_unique": 2043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.236
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 9.621
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.91
        },
        {
          "type": "CC(1/2)",
          "value": 0.9830
        }
      ]
    },
    {
      "resolution_limits": [4.789,4.508],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 9.145
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.99
        },
        {
          "type": "CC(1/2)",
          "value": 0.9823
        }
      ]
    },
    {
      "resolution_limits": [4.508,4.277],
      "number_observations_unique": 2046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.296
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 7.677
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.05
        },
        {
          "type": "CC(1/2)",
          "value": 0.9824
        }
      ]
    },
    {
      "resolution_limits": [4.277,4.092],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "R(meas)",
          "value": 0.344
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 6.208
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.01
        },
        {
          "type": "CC(1/2)",
          "value": 0.9796
        }
      ]
    },
    {
      "resolution_limits": [4.092,3.929],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "R(meas)",
          "value": 0.443
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 5.283
        },
        {
          "type": "Completeness",
          "value": 97.37
        },
        {
          "type": "Redundancy",
          "value": 6.45
        },
        {
          "type": "CC(1/2)",
          "value": 0.9707
        }
      ]
    },
    {
      "resolution_limits": [3.929,3.780],
      "number_observations_unique": 2043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "R(meas)",
          "value": 0.596
        },
        {
          "type": "R(pim)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 4.261
        },
        {
          "type": "Completeness",
          "value": 92.05
        },
        {
          "type": "Redundancy",
          "value": 6.71
        },
        {
          "type": "CC(1/2)",
          "value": 0.9595
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.637],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.630
        },
        {
          "type": "R(meas)",
          "value": 0.654
        },
        {
          "type": "R(pim)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 4.032
        },
        {
          "type": "Completeness",
          "value": 81.78
        },
        {
          "type": "Redundancy",
          "value": 6.85
        },
        {
          "type": "CC(1/2)",
          "value": 0.9501
        }
      ]
    },
    {
      "resolution_limits": [3.637,3.501],
      "number_observations_unique": 2046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.675
        },
        {
          "type": "R(meas)",
          "value": 0.701
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 3.790
        },
        {
          "type": "Completeness",
          "value": 73.69
        },
        {
          "type": "Redundancy",
          "value": 6.96
        },
        {
          "type": "CC(1/2)",
          "value": 0.9484
        }
      ]
    },
    {
      "resolution_limits": [3.501,3.370],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.948
        },
        {
          "type": "R(meas)",
          "value": 0.984
        },
        {
          "type": "R(pim)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 2.896
        },
        {
          "type": "Completeness",
          "value": 65.83
        },
        {
          "type": "Redundancy",
          "value": 7.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.8921
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.236],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.206
        },
        {
          "type": "R(meas)",
          "value": 1.252
        },
        {
          "type": "R(pim)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 2.302
        },
        {
          "type": "Completeness",
          "value": 55.14
        },
        {
          "type": "Redundancy",
          "value": 7.07
        },
        {
          "type": "CC(1/2)",
          "value": 0.8412
        }
      ]
    },
    {
      "resolution_limits": [3.236,3.087],
      "number_observations_unique": 2045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.502
        },
        {
          "type": "R(meas)",
          "value": 1.568
        },
        {
          "type": "R(pim)",
          "value": 0.445
        },
        {
          "type": "I/SigI",
          "value": 1.757
        },
        {
          "type": "Completeness",
          "value": 41.75
        },
        {
          "type": "Redundancy",
          "value": 6.12
        },
        {
          "type": "CC(1/2)",
          "value": 0.7250
        }
      ]
    },
    {
      "resolution_limits": [3.087,2.782],
      "number_observations_unique": 2044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.167
        },
        {
          "type": "R(meas)",
          "value": 2.254
        },
        {
          "type": "R(pim)",
          "value": 0.617
        },
        {
          "type": "I/SigI",
          "value": 1.323
        },
        {
          "type": "Completeness",
          "value": 15.03
        },
        {
          "type": "Redundancy",
          "value": 6.63
        },
        {
          "type": "CC(1/2)",
          "value": 0.5536
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 47.660 8.233 3.087
High resolution limit [Å] 2.782 6.518 2.782
R(merge) 0.3906 0.1640 2.1670
R(meas) 0.4065 0.1700 2.2540
R(pim) 0.1116 0.0460 0.6170
CC(1/2) 0.992 0.984 0.554
Completeness [%] 63.2 100.0 15.0
Multiplicity 13.2 7.0 6.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
47.659-8.233 0.1210 0.1260 0.0350 0.983 99.4 6.5
8.233-6.518 0.1640 0.1700 0.0460 0.984 100.0 7.0
6.518-5.683 0.2020 0.2110 0.0600 0.983 100.0 6.2
5.683-5.165 0.2180 0.2270 0.0620 0.981 100.0 6.7
5.165-4.789 0.2270 0.2360 0.0640 0.983 100.0 6.9
4.789-4.508 0.2370 0.2460 0.0660 0.982 100.0 7.0
4.508-4.277 0.2850 0.2960 0.0790 0.982 100.0 8.1
4.277-4.092 0.3300 0.3440 0.0990 0.980 100.0 6.0
4.092-3.929 0.4250 0.4430 0.1230 0.971 97.4 6.5
3.929-3.780 0.5730 0.5960 0.1630 0.960 93.1 6.7
3.780-3.637 0.6300 0.6540 0.1770 0.950 81.8 6.9
3.637-3.501 0.6750 0.7010 0.1880 0.948 73.7 7.0
3.501-3.370 0.9480 0.9840 0.2630 0.892 65.8 7.0
3.370-3.236 1.2060 1.2520 0.3330 0.841 55.1 8.1
3.236-3.087 1.5020 1.5680 0.4450 0.725 41.8 6.1
3.087-2.782 2.1670 2.2540 0.6170 0.554 15.0 6.6