Data quality metrics extracted from 5w4k.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": "8b51d2db2e56f0c03d369069147017ee",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.64,
    "b": 449.06,
    "c": 622.01,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [155.503,2.700],
    "number_observations": 7814032,
    "number_observations_unique": 1573430,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "R(meas)",
        "value": 0.178
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 4.966
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 108609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.377
        },
        {
          "type": "R(meas)",
          "value": 1.605
        },
        {
          "type": "I/SigI",
          "value": 0.970
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 3.596
        },
        {
          "type": "CC(1/2)",
          "value": 0.239
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 113113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.184
        },
        {
          "type": "R(meas)",
          "value": 1.350
        },
        {
          "type": "I/SigI",
          "value": 1.290
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.262
        },
        {
          "type": "CC(1/2)",
          "value": 0.351
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 110525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.967
        },
        {
          "type": "R(meas)",
          "value": 1.073
        },
        {
          "type": "I/SigI",
          "value": 1.840
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.158
        },
        {
          "type": "CC(1/2)",
          "value": 0.554
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 107405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.703
        },
        {
          "type": "R(meas)",
          "value": 0.780
        },
        {
          "type": "I/SigI",
          "value": 2.510
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.231
        },
        {
          "type": "CC(1/2)",
          "value": 0.692
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.020],
      "number_observations_unique": 104235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.492
        },
        {
          "type": "R(meas)",
          "value": 0.546
        },
        {
          "type": "I/SigI",
          "value": 3.560
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.240
        },
        {
          "type": "CC(1/2)",
          "value": 0.817
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.120],
      "number_observations_unique": 100805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.405
        },
        {
          "type": "I/SigI",
          "value": 4.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.140
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.230],
      "number_observations_unique": 97072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "R(meas)",
          "value": 0.318
        },
        {
          "type": "I/SigI",
          "value": 5.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.837
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.350],
      "number_observations_unique": 93672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "R(meas)",
          "value": 0.270
        },
        {
          "type": "I/SigI",
          "value": 6.910
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.261
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.490],
      "number_observations_unique": 89784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "I/SigI",
          "value": 8.170
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.286
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.640],
      "number_observations_unique": 85958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 9.830
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.201
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.820],
      "number_observations_unique": 81515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 11.510
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.032
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.020],
      "number_observations_unique": 77139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 13.010
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.874
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.560,4.270],
      "number_observations_unique": 72634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 15.510
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.270
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.560],
      "number_observations_unique": 67660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 17.150
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.187
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.400,4.930],
      "number_observations_unique": 62325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 18.420
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.931
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.040,5.400],
      "number_observations_unique": 56644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 20.260
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.216
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.970,6.040],
      "number_observations_unique": 50156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 21.370
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.314
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [8.540,6.970],
      "number_observations_unique": 42444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 23.710
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.882
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [12.070,8.540],
      "number_observations_unique": 33148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 28.650
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.288
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [155.503,12.070],
      "number_observations_unique": 18587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 30.960
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.809
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 155.503 155.503 2.850
High resolution limit [Å] 2.700 12.070 2.770
R(merge) 0.1590 0.0510 1.1840
R(meas) 0.1780 0.0570 1.3500
CC(1/2) 0.991 0.994 0.351
Completeness [%] 99.3 99.2 99.6
Multiplicity 5.0 4.8 4.3


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
155.503-12.070 0.0510 0.0570 0.994 99.2 4.8
12.070-8.540 0.0460 0.0510 0.997 99.9 5.3
8.540-6.970 0.0520 0.0580 0.996 99.7 4.9
6.970-6.040 0.0590 0.0660 0.996 99.9 5.3
6.040-5.400 0.0640 0.0710 0.995 99.8 5.2
5.400-4.930 0.0700 0.0790 0.994 99.5 4.9
4.930-4.560 0.0820 0.0910 0.992 99.6 5.2
4.560-4.270 0.0940 0.1050 0.990 99.7 5.3
4.270-4.020 0.1110 0.1240 0.985 99.5 4.9
4.020-3.820 0.1320 0.1470 0.981 99.6 5.0
3.820-3.640 0.1620 0.1810 0.974 99.9 5.2
3.640-3.490 0.2030 0.2250 0.961 99.9 5.3
3.490-3.350 0.2420 0.2700 0.946 100.0 5.3
3.350-3.230 0.2830 0.3180 0.914 99.7 4.8
3.230-3.120 0.3630 0.4050 0.880 100.0 5.1
3.120-3.020 0.4920 0.5460 0.817 100.0 5.2
3.020-2.930 0.7030 0.7800 0.692 99.9 5.2
2.930-2.850 0.9670 1.0730 0.554 99.9 5.2
2.850-2.770 1.1840 1.3500 0.351 99.6 4.3
2.770-2.700 1.3770 1.6050 0.239 93.0 3.6