Data quality metrics extracted from 5qua.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": "7c0b572fc5c3d8ae352276ec8c3e60e1",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 53.60,
    "b": 85.19,
    "c": 56.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00005],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.320,1.500],
    "number_observations": 134090,
    "number_observations_unique": 20939,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.026
      },
      {
        "type": "R(meas)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 21.870
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.40
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.540,1.500],
      "number_observations": 9738,
      "number_observations_unique": 1497,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 7.209
        },
        {
          "type": "R(meas)",
          "value": 7.854
        },
        {
          "type": "I/SigI",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 6.505
        },
        {
          "type": "CC(1/2)",
          "value": 0.168
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 9484,
      "number_observations_unique": 1485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 7.442
        },
        {
          "type": "R(meas)",
          "value": 8.154
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.387
        },
        {
          "type": "CC(1/2)",
          "value": 0.284
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.580],
      "number_observations": 8740,
      "number_observations_unique": 1451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.769
        },
        {
          "type": "R(meas)",
          "value": 3.007
        },
        {
          "type": "I/SigI",
          "value": 0.340
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.023
        },
        {
          "type": "CC(1/2)",
          "value": 0.415
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 9324,
      "number_observations_unique": 1413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.662
        },
        {
          "type": "R(meas)",
          "value": 1.804
        },
        {
          "type": "I/SigI",
          "value": 0.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.599
        },
        {
          "type": "CC(1/2)",
          "value": 0.644
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 9102,
      "number_observations_unique": 1364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.102
        },
        {
          "type": "R(meas)",
          "value": 1.197
        },
        {
          "type": "I/SigI",
          "value": 1.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.673
        },
        {
          "type": "CC(1/2)",
          "value": 0.810
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 8728,
      "number_observations_unique": 1331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.620
        },
        {
          "type": "R(meas)",
          "value": 0.675
        },
        {
          "type": "I/SigI",
          "value": 1.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.557
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.790],
      "number_observations": 8175,
      "number_observations_unique": 1271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "R(meas)",
          "value": 0.377
        },
        {
          "type": "I/SigI",
          "value": 3.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.432
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 7529,
      "number_observations_unique": 1244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 5.710
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.052
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.940],
      "number_observations": 7791,
      "number_observations_unique": 1176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 10.260
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.625
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.020],
      "number_observations": 7505,
      "number_observations_unique": 1122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 14.880
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.689
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.120],
      "number_observations": 7226,
      "number_observations_unique": 1094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 20.890
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.605
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.240],
      "number_observations": 6585,
      "number_observations_unique": 1029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 29.430
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.399
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.370],
      "number_observations": 5869,
      "number_observations_unique": 964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 36.680
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.088
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations": 6083,
      "number_observations_unique": 898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 49.940
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.774
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.740],
      "number_observations": 5541,
      "number_observations_unique": 845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 62.430
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.557
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.000],
      "number_observations": 4709,
      "number_observations_unique": 768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 74.230
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.132
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.350],
      "number_observations": 3969,
      "number_observations_unique": 676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "R(meas)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 78.830
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.871
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.870],
      "number_observations": 3770,
      "number_observations_unique": 580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "R(meas)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 89.820
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [6.710,4.740],
      "number_observations": 2673,
      "number_observations_unique": 457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 86.450
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.849
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [35.320,6.710],
      "number_observations": 1549,
      "number_observations_unique": 274,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 85.240
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 5.653
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 35.320 35.320 1.580
High resolution limit [Å] 1.500 6.710 1.540
R(merge) 0.0260 - 7.4420
R(meas) 0.0290 - 8.1540
CC(1/2) 1.000 - 0.284
Completeness [%] 99.7 97.2 99.9
Multiplicity 6.4 5.7 6.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
35.320-6.710 - - - 97.2 5.7
6.710-4.740 0.0170 0.0190 0.999 99.3 5.8
4.740-3.870 0.0160 0.0180 1.000 99.8 6.5
3.870-3.350 0.0150 0.0170 1.000 99.9 5.9
3.350-3.000 0.0170 0.0190 1.000 99.7 6.1
3.000-2.740 0.0200 0.0220 1.000 100.0 6.6
2.740-2.540 0.0240 0.0270 0.999 99.9 6.8
2.540-2.370 0.0310 0.0330 0.999 99.9 7.1
2.370-2.240 0.0400 0.0440 0.999 99.9 6.4
2.240-2.120 0.0540 0.0590 0.999 99.9 6.6
2.120-2.020 0.0840 0.0910 0.998 100.0 6.7
2.020-1.940 0.1230 0.1330 0.996 99.9 6.6
1.940-1.860 0.1860 0.2020 0.991 99.8 7.1
1.860-1.790 0.3440 0.3770 0.970 99.9 6.4
1.790-1.730 0.6200 0.6750 0.943 100.0 6.6
1.730-1.680 1.1020 1.1970 0.810 100.0 6.7
1.680-1.630 1.6620 1.8040 0.644 99.9 6.6
1.630-1.580 2.7690 3.0070 0.415 99.4 6.0
1.580-1.540 7.4420 8.1540 0.284 99.9 6.4
1.540-1.500 7.2090 7.8540 0.168 97.5 6.5