Data quality metrics extracted from 5s4q.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": "01a0f300503cec2a71b81f34e43c8709",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 104.743,
    "b": 158.302,
    "c": 179.614,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [118.760,2.590],
    "number_observations": 643443,
    "number_observations_unique": 94960,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.167
      },
      {
        "type": "R(meas)",
        "value": 0.182
      },
      {
        "type": "I/SigI",
        "value": 6.680
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.776
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.660,2.590],
      "number_observations": 47823,
      "number_observations_unique": 6952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.365
        },
        {
          "type": "R(meas)",
          "value": 2.557
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.879
        },
        {
          "type": "CC(1/2)",
          "value": 0.413
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.660],
      "number_observations": 45797,
      "number_observations_unique": 6773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.984
        },
        {
          "type": "R(meas)",
          "value": 2.150
        },
        {
          "type": "I/SigI",
          "value": 0.850
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.762
        },
        {
          "type": "CC(1/2)",
          "value": 0.448
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.730],
      "number_observations": 42442,
      "number_observations_unique": 6584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.543
        },
        {
          "type": "R(meas)",
          "value": 1.680
        },
        {
          "type": "I/SigI",
          "value": 1.110
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.446
        },
        {
          "type": "CC(1/2)",
          "value": 0.534
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.810],
      "number_observations": 42682,
      "number_observations_unique": 6425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.172
        },
        {
          "type": "R(meas)",
          "value": 1.272
        },
        {
          "type": "I/SigI",
          "value": 1.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.643
        },
        {
          "type": "CC(1/2)",
          "value": 0.695
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.900],
      "number_observations": 43695,
      "number_observations_unique": 6205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.937
        },
        {
          "type": "R(meas)",
          "value": 1.011
        },
        {
          "type": "I/SigI",
          "value": 1.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.042
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.990],
      "number_observations": 42348,
      "number_observations_unique": 6008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.671
        },
        {
          "type": "R(meas)",
          "value": 0.724
        },
        {
          "type": "I/SigI",
          "value": 2.740
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.049
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.100],
      "number_observations": 40513,
      "number_observations_unique": 5799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.539
        },
        {
          "type": "I/SigI",
          "value": 3.520
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.986
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.210],
      "number_observations": 39143,
      "number_observations_unique": 5616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "R(meas)",
          "value": 0.423
        },
        {
          "type": "I/SigI",
          "value": 4.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.970
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.340],
      "number_observations": 36764,
      "number_observations_unique": 5372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 5.640
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.844
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.490],
      "number_observations": 33043,
      "number_observations_unique": 5141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.287
        },
        {
          "type": "I/SigI",
          "value": 6.150
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.427
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.660],
      "number_observations": 32349,
      "number_observations_unique": 4895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 7.860
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.609
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.860],
      "number_observations": 33101,
      "number_observations_unique": 4656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 10.540
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.109
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.100],
      "number_observations": 30657,
      "number_observations_unique": 4374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 12.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.009
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.730,4.380],
      "number_observations": 28128,
      "number_observations_unique": 4076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 14.630
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.901
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.180,4.730],
      "number_observations": 24715,
      "number_observations_unique": 3766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 14.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.563
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.790,5.180],
      "number_observations": 21460,
      "number_observations_unique": 3440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 14.010
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.238
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.690,5.790],
      "number_observations": 21216,
      "number_observations_unique": 3051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 15.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.954
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [8.190,6.690],
      "number_observations": 17570,
      "number_observations_unique": 2598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 18.770
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.763
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [11.580,8.190],
      "number_observations": 12485,
      "number_observations_unique": 2047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 21.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.099
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [118.760,11.580],
      "number_observations": 7512,
      "number_observations_unique": 1182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 22.690
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.355
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 118.760 118.760 2.730
High resolution limit [Å] 2.590 11.580 2.660
R(merge) 0.1670 0.0720 1.9840
R(meas) 0.1820 0.0790 2.1500
CC(1/2) 0.994 0.993 0.448
Completeness [%] 99.9 98.8 100.0
Multiplicity 6.8 6.4 6.8


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
118.760-11.580 0.0720 0.0790 0.993 98.8 6.4
11.580-8.190 0.0670 0.0730 0.994 99.9 7.1
8.190-6.690 0.0770 0.0840 0.994 100.0 6.8
6.690-5.790 0.0960 0.1030 0.993 99.9 7.0
5.790-5.180 0.0990 0.1080 0.991 99.9 6.2
5.180-4.730 0.0920 0.1000 0.994 100.0 6.6
4.730-4.380 0.0950 0.1030 0.995 100.0 6.9
4.380-4.100 0.1170 0.1270 0.992 99.9 7.0
4.100-3.860 0.1450 0.1570 0.990 99.9 7.1
3.860-3.660 0.2080 0.2260 0.980 100.0 6.6
3.660-3.490 0.2630 0.2870 0.973 99.9 6.4
3.490-3.340 0.2980 0.3230 0.969 99.9 6.8
3.340-3.210 0.3920 0.4230 0.951 100.0 7.0
3.210-3.100 0.4990 0.5390 0.927 99.9 7.0
3.100-2.990 0.6710 0.7240 0.869 100.0 7.0
2.990-2.900 0.9370 1.0110 0.796 100.0 7.0
2.900-2.810 1.1720 1.2720 0.695 100.0 6.6
2.810-2.730 1.5430 1.6800 0.534 99.9 6.4
2.730-2.660 1.9840 2.1500 0.448 100.0 6.8
2.660-2.590 2.3650 2.5570 0.413 100.0 6.9