Data quality metrics extracted from 6dtd.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": "9fc016ffa0a545eaed91e0ed67db1f57",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 90.821,
    "b": 124.646,
    "c": 140.728,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.654,1.340],
    "number_observations": 3076708,
    "number_observations_unique": 209453,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.127
      },
      {
        "type": "R(meas)",
        "value": 0.132
      },
      {
        "type": "I/SigI",
        "value": 7.570
      },
      {
        "type": "Completeness",
        "value": 80.500
      },
      {
        "type": "Redundancy",
        "value": 10.782
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.380,1.340],
      "number_observations_unique": 2464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 8.369
        },
        {
          "type": "R(meas)",
          "value": 9.304
        },
        {
          "type": "I/SigI",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 9.500
        },
        {
          "type": "Redundancy",
          "value": 1.354
        },
        {
          "type": "CC(1/2)",
          "value": 0.147
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.380],
      "number_observations_unique": 7408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.279
        },
        {
          "type": "R(meas)",
          "value": 5.737
        },
        {
          "type": "I/SigI",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 29.200
        },
        {
          "type": "Redundancy",
          "value": 2.559
        },
        {
          "type": "CC(1/2)",
          "value": 0.317
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.410],
      "number_observations_unique": 12080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.681
        },
        {
          "type": "R(meas)",
          "value": 3.925
        },
        {
          "type": "I/SigI",
          "value": 0.440
        },
        {
          "type": "Completeness",
          "value": 48.900
        },
        {
          "type": "Redundancy",
          "value": 3.592
        },
        {
          "type": "CC(1/2)",
          "value": 0.618
        }
      ]
    },
    {
      "resolution_limits": [1.500,1.460],
      "number_observations_unique": 16314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.580
        },
        {
          "type": "R(meas)",
          "value": 2.702
        },
        {
          "type": "I/SigI",
          "value": 0.820
        },
        {
          "type": "Completeness",
          "value": 68.000
        },
        {
          "type": "Redundancy",
          "value": 4.326
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.500],
      "number_observations_unique": 18707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.696
        },
        {
          "type": "R(meas)",
          "value": 1.761
        },
        {
          "type": "I/SigI",
          "value": 1.520
        },
        {
          "type": "Completeness",
          "value": 80.500
        },
        {
          "type": "Redundancy",
          "value": 5.299
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.550],
      "number_observations_unique": 20319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.117
        },
        {
          "type": "R(meas)",
          "value": 1.159
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 6.571
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.600],
      "number_observations_unique": 21263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.707
        },
        {
          "type": "R(meas)",
          "value": 0.734
        },
        {
          "type": "I/SigI",
          "value": 4.060
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 8.383
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.660],
      "number_observations_unique": 20937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "R(meas)",
          "value": 0.467
        },
        {
          "type": "I/SigI",
          "value": 6.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.408
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.730],
      "number_observations_unique": 20086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 9.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.821
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.810],
      "number_observations_unique": 19246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 13.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.156
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.900],
      "number_observations_unique": 18258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 17.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.923
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.000],
      "number_observations_unique": 17348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 21.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.120],
      "number_observations_unique": 16309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 27.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.719
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.270],
      "number_observations_unique": 15216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 31.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.325
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.450],
      "number_observations_unique": 14020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 31.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.030
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.680],
      "number_observations_unique": 12707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 31.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.355
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.000],
      "number_observations_unique": 11277,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.620
        }
      ]
    },
    {
      "resolution_limits": [4.240,3.470],
      "number_observations_unique": 9596,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.120
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.240],
      "number_observations_unique": 7515,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.235
        }
      ]
    },
    {
      "resolution_limits": [46.654,6.000],
      "number_observations_unique": 4296,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.941
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 46.654 46.654 1.410
High resolution limit [Å] 1.340 6.000 1.380
R(merge) 0.1270 - 5.2790
R(meas) 0.1320 - 5.7370
CC(1/2) 0.998 - 0.317
Completeness [%] 80.5 100.0 29.2
Multiplicity 10.8 12.9 2.6


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
46.654-6.000 - - - 100.0 12.9
6.000-4.240 - - - 100.0 13.2
4.240-3.470 - - - 100.0 14.1
3.470-3.000 - - - 100.0 13.6
3.000-2.680 0.0710 0.0740 - 100.0 13.4
2.680-2.450 0.0730 0.0760 - 100.0 14.0
2.450-2.270 0.0780 0.0810 0.997 100.0 14.3
2.270-2.120 0.0890 0.0930 0.997 100.0 13.7
2.120-2.000 0.1120 0.1160 0.997 100.0 13.5
2.000-1.900 0.1500 0.1560 0.996 100.0 13.9
1.900-1.810 0.1990 0.2060 0.996 100.0 14.2
1.810-1.730 0.2840 0.2950 0.994 100.0 13.8
1.730-1.660 0.4490 0.4670 0.992 100.0 11.4
1.660-1.600 0.7070 0.7340 0.984 97.9 8.4
1.600-1.550 1.1170 1.1590 0.963 90.3 6.6
1.550-1.500 1.6960 1.7610 0.914 80.5 5.3
1.500-1.460 2.5800 2.7020 0.801 68.0 4.3
1.460-1.410 3.6810 3.9250 0.618 48.9 3.6
1.410-1.380 5.2790 5.7370 0.317 29.2 2.6
1.380-1.340 8.3690 9.3040 0.147 9.5 1.4