Data quality metrics extracted from 7db9.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": "64c2fc658a8d08f5860b4789d692a553",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 105.124,
    "b": 157.684,
    "c": 182.116,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.845],
    "number_observations_unique": 71664,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.177
      },
      {
        "type": "R(meas)",
        "value": 0.184
      },
      {
        "type": "R(pim)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 3.500
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 13.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 3512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.954
        },
        {
          "type": "R(meas)",
          "value": 0.992
        },
        {
          "type": "R(pim)",
          "value": 0.269
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.833
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 3514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.908
        },
        {
          "type": "R(meas)",
          "value": 0.943
        },
        {
          "type": "R(pim)",
          "value": 0.252
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.827
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.950],
      "number_observations_unique": 3566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.748
        },
        {
          "type": "R(meas)",
          "value": 0.776
        },
        {
          "type": "R(pim)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [3.070,3.010],
      "number_observations_unique": 3515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.662
        },
        {
          "type": "R(meas)",
          "value": 0.688
        },
        {
          "type": "R(pim)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.070],
      "number_observations_unique": 3562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.568
        },
        {
          "type": "R(meas)",
          "value": 0.590
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.140],
      "number_observations_unique": 3550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.491
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.210],
      "number_observations_unique": 3577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.460
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.290],
      "number_observations_unique": 3507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "R(meas)",
          "value": 0.392
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.380],
      "number_observations_unique": 3560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "R(meas)",
          "value": 0.382
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.480],
      "number_observations_unique": 3552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.590],
      "number_observations_unique": 3572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.720],
      "number_observations_unique": 3577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.870],
      "number_observations_unique": 3576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.040],
      "number_observations_unique": 3558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.260],
      "number_observations_unique": 3582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.520],
      "number_observations_unique": 3598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.360,4.870],
      "number_observations_unique": 3630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.140,5.360],
      "number_observations_unique": 3622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.730,6.140],
      "number_observations_unique": 3680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.730],
      "number_observations_unique": 3854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.950
High resolution limit [Å] 2.845 7.730 2.900
R(merge) 0.1770 0.0530 0.9080
R(meas) 0.1840 0.0550 0.9430
R(pim) 0.0500 0.0160 0.2520
CC(1/2) - 0.998 0.827
Completeness [%] 100.0 99.8 99.9
Multiplicity 13.3 12.3 13.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.730 0.0530 0.0550 0.0160 0.998 99.8 12.3
7.730-6.140 0.0880 0.0920 0.0260 0.997 100.0 12.5
6.140-5.360 0.1100 0.1140 0.0310 0.996 100.0 13.4
5.360-4.870 0.1030 0.1070 0.0280 0.997 100.0 13.9
4.870-4.520 0.0970 0.1010 0.0270 0.997 100.0 13.3
4.520-4.260 0.1080 0.1120 0.0310 0.996 100.0 12.6
4.260-4.040 0.1340 0.1390 0.0380 0.994 100.0 13.5
4.040-3.870 0.1840 0.1910 0.0510 0.994 100.0 13.6
3.870-3.720 0.1990 0.2070 0.0550 0.991 100.0 13.8
3.720-3.590 0.2750 0.2850 0.0760 0.983 100.0 13.8
3.590-3.480 0.2780 0.2890 0.0790 0.982 100.0 13.1
3.480-3.380 0.3670 0.3820 0.1070 0.972 100.0 12.6
3.380-3.290 0.3760 0.3920 0.1090 0.967 100.0 12.7
3.290-3.210 0.4420 0.4600 0.1250 0.954 100.0 13.2
3.210-3.140 0.4910 0.5100 0.1380 0.942 100.0 13.4
3.140-3.070 0.5680 0.5900 0.1590 0.930 100.0 13.6
3.070-3.010 0.6620 0.6880 0.1840 0.902 100.0 13.6
3.010-2.950 0.7480 0.7760 0.2080 0.891 100.0 13.6
2.950-2.900 0.9080 0.9430 0.2520 0.827 99.9 13.7
2.900-2.850 0.9540 0.9920 0.2690 0.833 100.0 13.3