Data quality metrics extracted from 5wnu.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": "cd52aaa6c768334277f1936a3582d2c1",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 400.0,
    "b": 400.0,
    "c": 173.0,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.801,2.920],
    "number_observations": 22485694,
    "number_observations_unique": 295340,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.716
      },
      {
        "type": "R(meas)",
        "value": 0.720
      },
      {
        "type": "I/SigI",
        "value": 8.250
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 76.135
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.990,2.920],
      "number_observations": 714882,
      "number_observations_unique": 18089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 6.332
        },
        {
          "type": "R(meas)",
          "value": 6.369
        },
        {
          "type": "I/SigI",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 81.900
        },
        {
          "type": "Redundancy",
          "value": 39.520
        },
        {
          "type": "CC(1/2)",
          "value": 0.117
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.990],
      "number_observations": 1031512,
      "number_observations_unique": 20413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.031
        },
        {
          "type": "R(meas)",
          "value": 4.055
        },
        {
          "type": "I/SigI",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 50.532
        },
        {
          "type": "CC(1/2)",
          "value": 0.199
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.070],
      "number_observations": 1549070,
      "number_observations_unique": 20817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.898
        },
        {
          "type": "R(meas)",
          "value": 2.915
        },
        {
          "type": "I/SigI",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 74.414
        },
        {
          "type": "CC(1/2)",
          "value": 0.312
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.160],
      "number_observations": 1672617,
      "number_observations_unique": 20342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.031
        },
        {
          "type": "R(meas)",
          "value": 2.043
        },
        {
          "type": "I/SigI",
          "value": 0.470
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 82.225
        },
        {
          "type": "CC(1/2)",
          "value": 0.493
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.260],
      "number_observations": 1640174,
      "number_observations_unique": 19688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.381
        },
        {
          "type": "R(meas)",
          "value": 1.390
        },
        {
          "type": "I/SigI",
          "value": 1.060
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 83.308
        },
        {
          "type": "CC(1/2)",
          "value": 0.657
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.370],
      "number_observations": 1554065,
      "number_observations_unique": 19069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.952
        },
        {
          "type": "R(meas)",
          "value": 0.958
        },
        {
          "type": "I/SigI",
          "value": 1.710
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 81.497
        },
        {
          "type": "CC(1/2)",
          "value": 0.798
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.490],
      "number_observations": 1413801,
      "number_observations_unique": 18380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.686
        },
        {
          "type": "R(meas)",
          "value": 0.690
        },
        {
          "type": "I/SigI",
          "value": 2.520
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 76.921
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.620],
      "number_observations": 1520990,
      "number_observations_unique": 17781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(meas)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 3.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 85.540
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.770],
      "number_observations": 1447469,
      "number_observations_unique": 17026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "R(meas)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 5.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 85.015
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.930],
      "number_observations": 1359729,
      "number_observations_unique": 16316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 8.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 83.337
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.350,4.130],
      "number_observations": 1250321,
      "number_observations_unique": 15539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 11.960
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 80.463
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.350],
      "number_observations": 1160043,
      "number_observations_unique": 14672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 15.980
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 79.065
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.610],
      "number_observations": 1172171,
      "number_observations_unique": 13890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 21.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 84.390
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.330,4.930],
      "number_observations": 1072217,
      "number_observations_unique": 12923,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 33.980
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 82.970
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.330],
      "number_observations": 927024,
      "number_observations_unique": 11869,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 48.000
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 78.105
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [6.520,5.830],
      "number_observations": 901294,
      "number_observations_unique": 10838,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 74.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 83.161
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [7.530,6.520],
      "number_observations": 793493,
      "number_observations_unique": 9631,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 91.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 82.389
        }
      ]
    },
    {
      "resolution_limits": [9.220,7.530],
      "number_observations": 600033,
      "number_observations_unique": 8121,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 73.887
        }
      ]
    },
    {
      "resolution_limits": [13.050,9.220],
      "number_observations": 477131,
      "number_observations_unique": 6413,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 74.401
        }
      ]
    },
    {
      "resolution_limits": [39.801,13.050],
      "number_observations": 227658,
      "number_observations_unique": 3523,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 64.620
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.801 39.801 3.070
High resolution limit [Å] 2.920 13.050 2.990
R(merge) 0.7160 - 4.0310
R(meas) 0.7200 - 4.0550
CC(1/2) 0.999 - 0.199
Completeness [%] 98.1 94.6 94.8
Multiplicity 76.1 64.6 50.5


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
39.801-13.050 - - - 94.6 64.6
13.050-9.220 - - - 100.0 74.4
9.220-7.530 - - - 99.4 73.9
7.530-6.520 - - - 100.0 82.4
6.520-5.830 - - 1.000 100.0 83.2
5.830-5.330 - - 1.000 99.7 78.1
5.330-4.930 - - 0.999 99.9 83.0
4.930-4.610 0.0440 0.0450 0.999 100.0 84.4
4.610-4.350 0.0720 0.0730 0.996 99.8 80.1
4.350-4.130 0.1340 0.1350 0.992 99.9 80.5
4.130-3.930 0.2210 0.2220 0.987 100.0 83.3
3.930-3.770 0.3760 0.3780 0.974 99.9 85.0
3.770-3.620 0.5050 0.5090 0.936 99.9 85.5
3.620-3.490 0.6860 0.6900 0.886 99.7 76.9
3.490-3.370 0.9520 0.9580 0.798 99.9 81.5
3.370-3.260 1.3810 1.3900 0.657 99.9 83.3
3.260-3.160 2.0310 2.0430 0.493 99.8 82.2
3.160-3.070 2.8980 2.9150 0.312 99.5 74.4
3.070-2.990 4.0310 4.0550 0.199 94.8 50.5
2.990-2.920 6.3320 6.3690 0.117 81.9 39.5