Data quality metrics extracted from 4k6f.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": "52d5999659c7687f5b1cea1039ab7965",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 66.74,
    "b": 101.33,
    "c": 134.56,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.415,1.500],
    "number_observations_unique": 145003,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 19.780
      },
      {
        "type": "Completeness",
        "value": 99.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.540,1.500],
      "number_observations": 64115,
      "number_observations_unique": 10555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "I/SigI",
          "value": 3.710
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 62718,
      "number_observations_unique": 10317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "I/SigI",
          "value": 4.530
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.580],
      "number_observations": 61216,
      "number_observations_unique": 10031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 5.250
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 59752,
      "number_observations_unique": 9790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 6.250
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 57298,
      "number_observations_unique": 9416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 7.130
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 55862,
      "number_observations_unique": 9200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 9.090
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.790],
      "number_observations": 53223,
      "number_observations_unique": 8854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 11.050
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 50618,
      "number_observations_unique": 8571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 13.260
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.940],
      "number_observations": 48250,
      "number_observations_unique": 8257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 16.620
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.020],
      "number_observations": 45258,
      "number_observations_unique": 7859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 20.550
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.120],
      "number_observations": 43025,
      "number_observations_unique": 7542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 24.310
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.240],
      "number_observations": 39948,
      "number_observations_unique": 7112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 28.390
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.370],
      "number_observations": 37307,
      "number_observations_unique": 6695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 31.020
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations": 34559,
      "number_observations_unique": 6272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 35.240
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.740],
      "number_observations": 31552,
      "number_observations_unique": 5779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 39.350
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.000],
      "number_observations": 27686,
      "number_observations_unique": 5259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 44.630
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.350],
      "number_observations": 23914,
      "number_observations_unique": 4625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 51.910
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.870],
      "number_observations": 20214,
      "number_observations_unique": 3980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 56.160
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [6.710,4.740],
      "number_observations": 15919,
      "number_observations_unique": 3125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 53.860
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [47.415,6.710],
      "number_observations": 8388,
      "number_observations_unique": 1764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 56.100
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 47.415 47.415 1.580
High resolution limit [Å] 1.500 6.710 1.540
R(merge) 0.0630 0.0230 0.4470
Completeness [%] 99.1 97.2 98.8


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

Resolution [Å] R(merge) Completeness [%]
47.415-6.710 0.0230 97.2
6.710-4.740 0.0240 99.3
4.740-3.870 0.0240 99.5
3.870-3.350 0.0250 99.5
3.350-3.000 0.0290 99.5
3.000-2.740 0.0340 99.5
2.740-2.540 0.0390 99.6
2.540-2.370 0.0450 99.5
2.370-2.240 0.0510 99.6
2.240-2.120 0.0610 99.5
2.120-2.020 0.0760 99.5
2.020-1.940 0.1000 99.3
1.940-1.860 0.1310 99.3
1.860-1.790 0.1670 99.1
1.790-1.730 0.2080 99.0
1.730-1.680 0.2750 98.8
1.680-1.630 0.3190 99.1
1.630-1.580 0.3810 98.8
1.580-1.540 0.4470 98.8
1.540-1.500 0.5460 98.4