Data quality metrics extracted from 4zdo.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": "0c156383acf644d8add9e1a174e1d83c",
  "space_group_name": "P 31 1 2",
  "unit_cell": {
    "a": 166.238,
    "b": 166.238,
    "c": 238.160,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations": 1085896,
    "number_observations_unique": 133611,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.152
      },
      {
        "type": "R(meas)",
        "value": 0.161
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 5.000
      },
      {
        "type": "Completeness",
        "value": 90.900
      },
      {
        "type": "Redundancy",
        "value": 8.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 2568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.839
        },
        {
          "type": "R(meas)",
          "value": 0.893
        },
        {
          "type": "R(pim)",
          "value": 0.939
        },
        {
          "type": "Completeness",
          "value": 35.000
        },
        {
          "type": "Redundancy",
          "value": 1.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.030
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 3633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.674
        },
        {
          "type": "R(meas)",
          "value": 0.714
        },
        {
          "type": "R(pim)",
          "value": 0.698
        },
        {
          "type": "Completeness",
          "value": 49.800
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.073
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 4884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.506
        },
        {
          "type": "R(meas)",
          "value": 0.536
        },
        {
          "type": "R(pim)",
          "value": 0.527
        },
        {
          "type": "Completeness",
          "value": 67.100
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.116
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 5779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "R(meas)",
          "value": 0.432
        },
        {
          "type": "R(pim)",
          "value": 0.419
        },
        {
          "type": "Completeness",
          "value": 79.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.188
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 6580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "R(meas)",
          "value": 0.341
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.295
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 7094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(meas)",
          "value": 0.242
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.453
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 7349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.581
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 7259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.723
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 7303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 7347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 7357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 7318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 7308,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 7343,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 7336,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 7379,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 7360,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 7400,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 7421,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 7593,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.490
High resolution limit [Å] 2.400 6.510 2.440
R(merge) 0.1520 - 0.6740
R(meas) 0.1610 - 0.7140
R(pim) 0.0590 - 0.6980
CC(1/2) - 0.995 0.073
Completeness [%] 90.9 99.9 49.8
Multiplicity 8.1 11.0 1.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.510 - - - 0.995 99.9 11.0
6.510-5.170 - - - 0.994 100.0 11.3
5.170-4.520 - - - 0.995 100.0 11.0
4.520-4.100 - - - 0.994 100.0 10.5
4.100-3.810 - - 0.0190 0.992 100.0 10.1
3.810-3.580 - - 0.0370 0.989 100.0 9.8
3.580-3.410 - - 0.0340 0.984 100.0 9.6
3.410-3.260 - - 0.0370 0.969 100.0 9.4
3.260-3.130 0.0600 0.0630 0.0460 0.957 100.0 9.3
3.130-3.020 0.1190 0.1240 0.0610 0.938 100.0 9.2
3.020-2.930 0.1070 0.1120 0.0780 0.900 100.0 9.1
2.930-2.850 0.1140 0.1200 0.1100 0.844 100.0 8.5
2.850-2.770 0.1400 0.1480 0.1400 0.723 100.0 7.7
2.770-2.700 0.1830 0.1930 0.1750 0.581 99.5 6.7
2.700-2.640 0.2290 0.2420 0.2350 0.453 97.5 5.3
2.640-2.590 0.3220 0.3410 0.3030 0.295 89.6 4.2
2.590-2.530 0.4080 0.4320 0.4190 0.188 79.4 3.2
2.530-2.490 0.5060 0.5360 0.5270 0.116 67.1 2.3
2.490-2.440 0.6740 0.7140 0.6980 0.073 49.8 1.8
2.440-2.400 0.8390 0.8930 0.9390 0.030 35.0 1.5