Data quality metrics extracted from 6vio.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": "b33945a1f1f677fac8a083e559bb339a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 56.651,
    "b": 56.772,
    "c": 148.193,
    "alpha": 85.12,
    "beta": 85.26,
    "gamma": 70.48
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.600],
    "number_observations": 40830,
    "number_observations_unique": 18449,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.161
      },
      {
        "type": "R(meas)",
        "value": 0.207
      },
      {
        "type": "R(pim)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 4.400
      },
      {
        "type": "Completeness",
        "value": 91.400
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.660,3.600],
      "number_observations_unique": 944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.853
        },
        {
          "type": "R(meas)",
          "value": 1.062
        },
        {
          "type": "R(pim)",
          "value": 0.622
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.660],
      "number_observations_unique": 1004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.750
        },
        {
          "type": "R(meas)",
          "value": 0.939
        },
        {
          "type": "R(pim)",
          "value": 0.556
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.741
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.730],
      "number_observations_unique": 1039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.670
        },
        {
          "type": "R(meas)",
          "value": 0.836
        },
        {
          "type": "R(pim)",
          "value": 0.491
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.786
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.800],
      "number_observations_unique": 922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "R(meas)",
          "value": 0.658
        },
        {
          "type": "R(pim)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.880],
      "number_observations_unique": 1006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.568
        },
        {
          "type": "R(meas)",
          "value": 0.714
        },
        {
          "type": "R(pim)",
          "value": 0.426
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.823
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.960],
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.473
        },
        {
          "type": "R(pim)",
          "value": 0.281
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    },
    {
      "resolution_limits": [4.160,4.050],
      "number_observations_unique": 937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.432
        },
        {
          "type": "R(pim)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.160],
      "number_observations_unique": 971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "R(meas)",
          "value": 0.374
        },
        {
          "type": "R(pim)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.270],
      "number_observations_unique": 976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.320
        },
        {
          "type": "R(pim)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [4.540,4.390],
      "number_observations_unique": 888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "R(pim)",
          "value": 0.174
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.540],
      "number_observations_unique": 904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 89.900
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [4.890,4.700],
      "number_observations_unique": 925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 90.700
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [5.110,4.890],
      "number_observations_unique": 882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 87.200
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [5.380,5.110],
      "number_observations_unique": 868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 87.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [5.710,5.380],
      "number_observations_unique": 900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 86.500
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [6.150,5.710],
      "number_observations_unique": 870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 86.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [6.770,6.150],
      "number_observations_unique": 896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [7.750,6.770],
      "number_observations_unique": 892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [9.750,7.750],
      "number_observations_unique": 853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 83.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [50.000,9.750],
      "number_observations_unique": 816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 81.000
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.730
High resolution limit [Å] 3.600 9.750 3.660
R(merge) 0.1610 0.0560 0.7500
R(meas) 0.2070 0.0750 0.9390
R(pim) 0.1280 0.0500 0.5560
CC(1/2) - 0.992 0.741
Completeness [%] 91.4 81.0 96.4
Multiplicity 2.2 2.1 2.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-9.750 0.0560 0.0750 0.0500 0.992 81.0 2.1
9.750-7.750 0.0710 0.0950 0.0620 0.990 83.5 2.2
7.750-6.770 0.0870 0.1130 0.0700 0.991 88.8 2.3
6.770-6.150 0.1160 0.1470 0.0890 0.992 90.5 2.3
6.150-5.710 0.1540 0.1990 0.1240 0.968 86.6 2.0
5.710-5.380 0.1470 0.1930 0.1220 0.978 86.5 1.9
5.380-5.110 0.1370 0.1790 0.1140 0.985 87.0 2.0
5.110-4.890 0.1480 0.1920 0.1210 0.978 87.2 2.1
4.890-4.700 0.1720 0.2230 0.1400 0.965 90.7 2.1
4.700-4.540 0.1840 0.2380 0.1500 0.964 89.9 2.1
4.540-4.390 0.2120 0.2760 0.1740 0.960 91.7 2.2
4.390-4.270 0.2520 0.3200 0.1940 0.945 93.1 2.2
4.270-4.160 0.2920 0.3740 0.2300 0.941 95.1 2.3
4.160-4.050 0.3420 0.4320 0.2590 0.916 94.8 2.3
4.050-3.960 0.3770 0.4730 0.2810 0.906 96.7 2.4
3.960-3.880 0.5680 0.7140 0.4260 0.823 96.5 2.3
3.880-3.800 0.5230 0.6580 0.3930 0.840 96.4 2.3
3.800-3.730 0.6700 0.8360 0.4910 0.786 97.8 2.4
3.730-3.660 0.7500 0.9390 0.5560 0.741 96.4 2.4
3.660-3.600 0.8530 1.0620 0.6220 0.763 97.9 2.4