Data quality metrics extracted from 6buw.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": "dbd443f1ce185364bfb9874f512e863e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 210.238,
    "b": 449.361,
    "c": 618.466,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [121.992,3.500],
    "number_observations": 2440921,
    "number_observations_unique": 714368,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.175
      },
      {
        "type": "R(meas)",
        "value": 0.206
      },
      {
        "type": "I/SigI",
        "value": 8.110
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 3.417
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.590,3.500],
      "number_observations": 186271,
      "number_observations_unique": 53336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.891
        },
        {
          "type": "R(meas)",
          "value": 1.047
        },
        {
          "type": "I/SigI",
          "value": 1.560
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.492
        },
        {
          "type": "CC(1/2)",
          "value": 0.356
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.590],
      "number_observations": 180159,
      "number_observations_unique": 51942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.723
        },
        {
          "type": "R(meas)",
          "value": 0.849
        },
        {
          "type": "I/SigI",
          "value": 1.950
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.468
        },
        {
          "type": "CC(1/2)",
          "value": 0.471
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.690],
      "number_observations": 173390,
      "number_observations_unique": 50467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.599
        },
        {
          "type": "R(meas)",
          "value": 0.703
        },
        {
          "type": "I/SigI",
          "value": 2.390
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.436
        },
        {
          "type": "CC(1/2)",
          "value": 0.565
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.800],
      "number_observations": 165801,
      "number_observations_unique": 48383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "R(meas)",
          "value": 0.574
        },
        {
          "type": "I/SigI",
          "value": 2.930
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.427
        },
        {
          "type": "CC(1/2)",
          "value": 0.670
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.910],
      "number_observations": 154309,
      "number_observations_unique": 46916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "R(meas)",
          "value": 0.487
        },
        {
          "type": "I/SigI",
          "value": 3.430
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.289
        },
        {
          "type": "CC(1/2)",
          "value": 0.740
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.040],
      "number_observations": 141077,
      "number_observations_unique": 44492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "I/SigI",
          "value": 3.970
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.171
        },
        {
          "type": "CC(1/2)",
          "value": 0.806
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.180],
      "number_observations": 156698,
      "number_observations_unique": 44348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "I/SigI",
          "value": 5.060
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.533
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.340],
      "number_observations": 150245,
      "number_observations_unique": 42688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.520
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [4.720,4.520],
      "number_observations": 142602,
      "number_observations_unique": 40974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 7.000
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.480
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.720],
      "number_observations": 134189,
      "number_observations_unique": 38980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 7.860
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.443
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [5.220,4.950],
      "number_observations": 124785,
      "number_observations_unique": 36642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 9.200
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.406
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [5.530,5.220],
      "number_observations": 108062,
      "number_observations_unique": 34080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 10.160
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 3.171
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [5.920,5.530],
      "number_observations": 118042,
      "number_observations_unique": 33078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 11.430
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.569
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [6.390,5.920],
      "number_observations": 109316,
      "number_observations_unique": 30852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 12.070
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.543
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [7.000,6.390],
      "number_observations": 98301,
      "number_observations_unique": 28235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 13.620
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.482
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [7.830,7.000],
      "number_observations": 83404,
      "number_observations_unique": 24834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 16.590
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 3.358
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [9.040,7.830],
      "number_observations": 72800,
      "number_observations_unique": 22252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 19.590
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.272
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [11.070,9.040],
      "number_observations": 66543,
      "number_observations_unique": 19213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.880
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.463
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [15.650,11.070],
      "number_observations": 47094,
      "number_observations_unique": 14384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 31.090
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 3.274
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [121.992,15.650],
      "number_observations": 27833,
      "number_observations_unique": 8272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 39.310
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 3.365
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 121.992 121.992 3.690
High resolution limit [Å] 3.500 15.650 3.590
R(merge) 0.1750 0.0180 0.7230
R(meas) 0.2060 0.0210 0.8490
CC(1/2) 0.995 0.999 0.471
Completeness [%] 97.9 94.3 99.3
Multiplicity 3.4 3.4 3.5


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
121.992-15.650 0.0180 0.0210 0.999 94.3 3.4
15.650-11.070 0.0290 0.0340 0.998 93.7 3.3
11.070-9.040 0.0400 0.0470 0.997 97.4 3.5
9.040-7.830 0.0560 0.0670 0.995 96.1 3.3
7.830-7.000 0.0720 0.0840 0.992 94.9 3.4
7.000-6.390 0.0920 0.1080 0.988 97.9 3.5
6.390-5.920 0.1070 0.1250 0.984 98.5 3.5
5.920-5.530 0.1160 0.1360 0.981 98.7 3.6
5.530-5.220 0.1260 0.1500 0.973 95.4 3.2
5.220-4.950 0.1480 0.1740 0.966 97.2 3.4
4.950-4.720 0.1770 0.2070 0.950 98.6 3.4
4.720-4.520 0.2060 0.2410 0.935 98.9 3.5
4.520-4.340 0.2440 0.2850 0.908 99.0 3.5
4.340-4.180 0.2900 0.3390 0.873 99.1 3.5
4.180-4.040 0.3520 0.4180 0.806 96.1 3.2
4.040-3.910 0.4120 0.4870 0.740 97.9 3.3
3.910-3.800 0.4900 0.5740 0.670 97.9 3.4
3.800-3.690 0.5990 0.7030 0.565 99.3 3.4
3.690-3.590 0.7230 0.8490 0.471 99.3 3.5
3.590-3.500 0.8910 1.0470 0.356 99.4 3.5