Data quality metrics extracted from 5qu5.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": "9c7532291078accaf12e7a78527fedab",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 40.20,
    "b": 55.17,
    "c": 55.23,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99994],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.030,1.100],
    "number_observations": 351842,
    "number_observations_unique": 48767,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 8.160
      },
      {
        "type": "Completeness",
        "value": 96.400
      },
      {
        "type": "Redundancy",
        "value": 7.215
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.130,1.100],
      "number_observations": 24115,
      "number_observations_unique": 3396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 13.661
        },
        {
          "type": "R(meas)",
          "value": 14.734
        },
        {
          "type": "I/SigI",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 7.101
        },
        {
          "type": "CC(1/2)",
          "value": 0.163
        }
      ]
    },
    {
      "resolution_limits": [1.160,1.130],
      "number_observations": 23928,
      "number_observations_unique": 3378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 6.454
        },
        {
          "type": "R(meas)",
          "value": 6.959
        },
        {
          "type": "I/SigI",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 7.083
        },
        {
          "type": "CC(1/2)",
          "value": 0.353
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.160],
      "number_observations": 24630,
      "number_observations_unique": 3287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.192
        },
        {
          "type": "R(meas)",
          "value": 5.573
        },
        {
          "type": "I/SigI",
          "value": 0.410
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 7.493
        },
        {
          "type": "CC(1/2)",
          "value": 0.321
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.190],
      "number_observations": 23808,
      "number_observations_unique": 3242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.466
        },
        {
          "type": "R(meas)",
          "value": 4.803
        },
        {
          "type": "I/SigI",
          "value": 0.510
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 7.344
        },
        {
          "type": "CC(1/2)",
          "value": 0.356
        }
      ]
    },
    {
      "resolution_limits": [1.270,1.230],
      "number_observations": 22279,
      "number_observations_unique": 3163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.412
        },
        {
          "type": "R(meas)",
          "value": 3.685
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 7.044
        },
        {
          "type": "CC(1/2)",
          "value": 0.492
        }
      ]
    },
    {
      "resolution_limits": [1.310,1.270],
      "number_observations": 21745,
      "number_observations_unique": 3079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.610
        },
        {
          "type": "R(meas)",
          "value": 2.818
        },
        {
          "type": "I/SigI",
          "value": 0.940
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 7.062
        },
        {
          "type": "CC(1/2)",
          "value": 0.620
        }
      ]
    },
    {
      "resolution_limits": [1.360,1.310],
      "number_observations": 22283,
      "number_observations_unique": 2950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.124
        },
        {
          "type": "R(meas)",
          "value": 2.281
        },
        {
          "type": "I/SigI",
          "value": 1.330
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 7.554
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.360],
      "number_observations": 21622,
      "number_observations_unique": 2888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.481
        },
        {
          "type": "R(meas)",
          "value": 1.592
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 7.487
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.420],
      "number_observations": 20261,
      "number_observations_unique": 2757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.020
        },
        {
          "type": "R(meas)",
          "value": 1.099
        },
        {
          "type": "I/SigI",
          "value": 2.840
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 7.349
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.480],
      "number_observations": 18078,
      "number_observations_unique": 2653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.675
        },
        {
          "type": "R(meas)",
          "value": 0.732
        },
        {
          "type": "I/SigI",
          "value": 3.920
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 6.814
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.560],
      "number_observations": 19161,
      "number_observations_unique": 2568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "R(meas)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 5.920
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 7.461
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.640],
      "number_observations": 18570,
      "number_observations_unique": 2434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "I/SigI",
          "value": 7.870
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 7.629
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.740],
      "number_observations": 17158,
      "number_observations_unique": 2296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 11.360
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 7.473
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.860],
      "number_observations": 15334,
      "number_observations_unique": 2155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 16.660
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 7.116
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.010],
      "number_observations": 13011,
      "number_observations_unique": 1988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 21.580
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.545
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.200],
      "number_observations": 13359,
      "number_observations_unique": 1796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 27.460
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 7.438
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.460],
      "number_observations": 11736,
      "number_observations_unique": 1614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 31.100
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 7.271
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.480,2.840],
      "number_observations": 9424,
      "number_observations_unique": 1387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 36.650
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.795
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.920,3.480],
      "number_observations": 6979,
      "number_observations_unique": 1093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 40.250
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.385
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [39.030,4.920],
      "number_observations": 4361,
      "number_observations_unique": 643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 41.650
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.782
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.030 39.030 1.160
High resolution limit [Å] 1.100 4.920 1.130
R(merge) 0.0770 0.0290 6.4540
R(meas) 0.0830 0.0310 6.9590
CC(1/2) 0.999 - 0.353
Completeness [%] 96.4 99.2 93.9
Multiplicity 7.2 6.8 8.1


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
39.030-4.920 0.0290 0.0310 - 99.2 6.8
4.920-3.480 0.0310 0.0330 1.000 98.8 6.4
3.480-2.840 0.0380 0.0410 0.999 99.1 6.8
2.840-2.460 0.0500 0.0540 0.999 98.9 7.3
2.460-2.200 0.0590 0.0640 0.999 98.6 7.4
2.200-2.010 0.0730 0.0800 0.998 98.8 6.5
2.010-1.860 0.1100 0.1190 0.997 98.5 7.1
1.860-1.740 0.1850 0.1990 0.996 98.5 7.5
1.740-1.640 0.3020 0.3240 0.993 97.7 7.6
1.640-1.560 0.4390 0.4730 0.985 98.3 7.5
1.560-1.480 0.6750 0.7320 0.971 97.4 6.8
1.480-1.420 1.0200 1.0990 0.921 96.9 7.3
1.420-1.360 1.4810 1.5920 0.877 96.3 7.5
1.360-1.310 2.1240 2.2810 0.801 96.1 7.6
1.310-1.270 2.6100 2.8180 0.620 95.9 8.1
1.270-1.230 3.4120 3.6850 0.492 95.5 7.0
1.230-1.190 4.4660 4.8030 0.356 94.9 7.3
1.190-1.160 5.1920 5.5730 0.321 94.5 7.5
1.160-1.130 6.4540 6.9590 0.353 93.9 8.1
1.130-1.100 13.6610 14.7340 0.163 92.2 7.1