Data quality metrics extracted from 6cae.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": "9e5e3144a377db3ba8eb09da86e21399",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.17,
    "b": 448.69,
    "c": 618.53,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [154.633,2.600],
    "number_observations": 6968917,
    "number_observations_unique": 1740501,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.137
      },
      {
        "type": "R(meas)",
        "value": 0.158
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 4.004
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.670,2.600],
      "number_observations_unique": 125966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.794
        },
        {
          "type": "R(meas)",
          "value": 2.069
        },
        {
          "type": "I/SigI",
          "value": 0.850
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.950
        },
        {
          "type": "CC(1/2)",
          "value": 0.180
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.670],
      "number_observations_unique": 125347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.422
        },
        {
          "type": "R(meas)",
          "value": 1.644
        },
        {
          "type": "I/SigI",
          "value": 1.070
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.955
        },
        {
          "type": "CC(1/2)",
          "value": 0.252
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.740],
      "number_observations_unique": 120617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.127
        },
        {
          "type": "R(meas)",
          "value": 1.312
        },
        {
          "type": "I/SigI",
          "value": 1.290
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.749
        },
        {
          "type": "CC(1/2)",
          "value": 0.333
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.820],
      "number_observations_unique": 118334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.853
        },
        {
          "type": "R(meas)",
          "value": 0.978
        },
        {
          "type": "I/SigI",
          "value": 1.840
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.128
        },
        {
          "type": "CC(1/2)",
          "value": 0.501
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.910],
      "number_observations_unique": 115180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.627
        },
        {
          "type": "R(meas)",
          "value": 0.719
        },
        {
          "type": "I/SigI",
          "value": 2.490
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.140
        },
        {
          "type": "CC(1/2)",
          "value": 0.649
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.000],
      "number_observations_unique": 111464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(meas)",
          "value": 0.499
        },
        {
          "type": "I/SigI",
          "value": 3.530
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.095
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.110],
      "number_observations_unique": 107693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 4.770
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.044
        },
        {
          "type": "CC(1/2)",
          "value": 0.879
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.220],
      "number_observations_unique": 103476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 5.970
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.934
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.360],
      "number_observations_unique": 97913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 6.900
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.757
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.510],
      "number_observations_unique": 95014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 8.730
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.165
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.680],
      "number_observations_unique": 90516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 10.670
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.127
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.880],
      "number_observations_unique": 85556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 12.510
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.082
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.110],
      "number_observations_unique": 80346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 14.310
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.941
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.390],
      "number_observations_unique": 73792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 16.390
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.877
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.750],
      "number_observations_unique": 69168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 18.810
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.183
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.200],
      "number_observations_unique": 62686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 20.380
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.105
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.710,5.810],
      "number_observations_unique": 54757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 20.550
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.805
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [8.220,6.710],
      "number_observations_unique": 46490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.110
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.118
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [11.630,8.220],
      "number_observations_unique": 36348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 29.710
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.046
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [154.633,11.630],
      "number_observations_unique": 19838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 34.610
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.852
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 154.633 154.633 2.740
High resolution limit [Å] 2.600 11.630 2.670
R(merge) 0.1370 0.0310 1.4220
R(meas) 0.1580 0.0360 1.6440
CC(1/2) 0.994 0.997 0.252
Completeness [%] 99.0 95.6 99.3
Multiplicity 4.0 3.9 4.0


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
154.633-11.630 0.0310 0.0360 0.997 95.6 3.9
11.630-8.220 0.0330 0.0380 0.998 98.8 4.0
8.220-6.710 0.0410 0.0470 0.997 98.5 4.1
6.710-5.810 0.0510 0.0590 0.996 98.4 3.8
5.810-5.200 0.0560 0.0640 0.996 99.6 4.1
5.200-4.750 0.0630 0.0720 0.994 99.6 4.2
4.750-4.390 0.0710 0.0830 0.992 97.8 3.9
4.390-4.110 0.0870 0.1000 0.989 99.4 3.9
4.110-3.880 0.1060 0.1210 0.985 99.5 5.1
3.880-3.680 0.1290 0.1480 0.979 99.6 4.1
3.680-3.510 0.1620 0.1860 0.967 99.6 4.2
3.510-3.360 0.1980 0.2300 0.944 98.0 3.8
3.360-3.220 0.2410 0.2780 0.922 99.6 3.9
3.220-3.110 0.3100 0.3570 0.879 99.6 4.0
3.110-3.000 0.4340 0.4990 0.796 99.7 5.1
3.000-2.910 0.6270 0.7190 0.649 99.7 4.1
2.910-2.820 0.8530 0.9780 0.501 99.2 4.1
2.820-2.740 1.1270 1.3120 0.333 98.2 3.7
2.740-2.670 1.4220 1.6440 0.252 99.3 4.0
2.670-2.600 1.7940 2.0690 0.180 97.3 4.0