Data quality metrics extracted from 5vqu.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": "5a89f62a970f9c0436103543e12d8238",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 162.66,
    "b": 73.81,
    "c": 108.95,
    "alpha": 90.00,
    "beta": 99.47,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.307,2.600],
    "number_observations_unique": 38891,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 14.850
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 3.765
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.670,2.600],
      "number_observations_unique": 2816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.606
        },
        {
          "type": "R(meas)",
          "value": 0.709
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.575
        },
        {
          "type": "CC(1/2)",
          "value": 0.769
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.670],
      "number_observations_unique": 2809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "R(meas)",
          "value": 0.570
        },
        {
          "type": "I/SigI",
          "value": 3.270
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.853
        },
        {
          "type": "CC(1/2)",
          "value": 0.832
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.740],
      "number_observations_unique": 2668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 4.010
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.849
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.820],
      "number_observations_unique": 2630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 5.220
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.846
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.910],
      "number_observations_unique": 2548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 6.450
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.840
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.000],
      "number_observations_unique": 2471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 7.870
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.843
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.110],
      "number_observations_unique": 2383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 9.960
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.834
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.220],
      "number_observations_unique": 2306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 13.070
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.814
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.360],
      "number_observations_unique": 2201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 15.200
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.803
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.510],
      "number_observations_unique": 2129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 18.040
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.767
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.680],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 20.880
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.759
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.880],
      "number_observations_unique": 1885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 23.820
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.753
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.110],
      "number_observations_unique": 1799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 25.930
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.747
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.390],
      "number_observations_unique": 1681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 27.250
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.702
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.750],
      "number_observations_unique": 1554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 28.070
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.673
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.200],
      "number_observations_unique": 1384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 27.620
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.640
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.710,5.810],
      "number_observations_unique": 1249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 28.850
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.721
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [8.220,6.710],
      "number_observations_unique": 1067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 31.560
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.624
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [11.630,8.220],
      "number_observations_unique": 825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 34.930
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.663
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [43.307,11.630],
      "number_observations_unique": 454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 34.970
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.487
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 43.307 43.307 2.740
High resolution limit [Å] 2.600 11.630 2.670
R(merge) 0.0690 0.0250 0.4900
R(meas) 0.0800 0.0300 0.5700
CC(1/2) 0.998 0.999 0.832
Completeness [%] 98.5 94.4 98.1
Multiplicity 3.8 3.5 3.9


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
43.307-11.630 0.0250 0.0300 0.999 94.4 3.5
11.630-8.220 0.0290 0.0340 0.998 99.3 3.7
8.220-6.710 0.0320 0.0380 0.998 99.0 3.6
6.710-5.810 0.0360 0.0420 0.997 98.8 3.7
5.810-5.200 0.0370 0.0430 0.997 98.5 3.6
5.200-4.750 0.0380 0.0450 0.997 99.4 3.7
4.750-4.390 0.0390 0.0460 0.997 98.9 3.7
4.390-4.110 0.0420 0.0480 0.997 99.0 3.7
4.110-3.880 0.0460 0.0540 0.997 98.8 3.8
3.880-3.680 0.0540 0.0630 0.996 98.8 3.8
3.680-3.510 0.0670 0.0780 0.995 98.6 3.8
3.510-3.360 0.0810 0.0950 0.994 98.9 3.8
3.360-3.220 0.1000 0.1170 0.990 98.9 3.8
3.220-3.110 0.1390 0.1620 0.982 98.5 3.8
3.110-3.000 0.1780 0.2060 0.974 98.5 3.8
3.000-2.910 0.2250 0.2620 0.960 98.8 3.8
2.910-2.820 0.2910 0.3380 0.933 98.4 3.8
2.820-2.740 0.3860 0.4490 0.900 98.2 3.8
2.740-2.670 0.4900 0.5700 0.832 98.1 3.9
2.670-2.600 0.6060 0.7090 0.769 97.4 3.6