Data quality metrics extracted from 5nbq.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": "24529b60939947956b3c2479f5c5549c",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 124.907,
    "b": 165.063,
    "c": 84.185,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.600,3.180],
    "number_observations": 186599,
    "number_observations_unique": 29070,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.135
      },
      {
        "type": "R(meas)",
        "value": 0.147
      },
      {
        "type": "I/SigI",
        "value": 12.430
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 6.419
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.370,3.180],
      "number_observations": 21040,
      "number_observations_unique": 3897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.892
        },
        {
          "type": "R(meas)",
          "value": 0.983
        },
        {
          "type": "I/SigI",
          "value": 1.730
        },
        {
          "type": "Completeness",
          "value": 82.300
        },
        {
          "type": "Redundancy",
          "value": 5.399
        },
        {
          "type": "CC(1/2)",
          "value": 0.670
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.370],
      "number_observations": 29611,
      "number_observations_unique": 4393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "R(meas)",
          "value": 0.614
        },
        {
          "type": "I/SigI",
          "value": 3.360
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.740
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.600],
      "number_observations": 27898,
      "number_observations_unique": 4166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "R(meas)",
          "value": 0.374
        },
        {
          "type": "I/SigI",
          "value": 5.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.697
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.880],
      "number_observations": 25721,
      "number_observations_unique": 3845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 9.430
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.689
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.250],
      "number_observations": 23068,
      "number_observations_unique": 3500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 14.980
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.591
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.450,4.740],
      "number_observations": 20734,
      "number_observations_unique": 3122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 17.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.641
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.610,5.450],
      "number_observations": 17238,
      "number_observations_unique": 2676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 17.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.442
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [9.130,6.610],
      "number_observations": 13471,
      "number_observations_unique": 2125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 31.340
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.339
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [29.600,9.130],
      "number_observations": 7818,
      "number_observations_unique": 1346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 44.890
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 5.808
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 29.600 29.600 3.600
High resolution limit [Å] 3.180 9.130 3.370
R(merge) 0.1350 0.0330 0.5660
R(meas) 0.1470 0.0360 0.6140
CC(1/2) 0.997 0.999 0.871
Completeness [%] 96.9 96.0 99.8
Multiplicity 6.4 5.8 6.7


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
29.600-9.130 0.0330 0.0360 0.999 96.0 5.8
9.130-6.610 0.0500 0.0550 0.999 99.7 6.3
6.610-5.450 0.0980 0.1070 0.994 100.0 6.4
5.450-4.740 0.1000 0.1080 0.994 100.0 6.6
4.740-4.250 0.1190 0.1290 0.992 99.9 6.6
4.250-3.880 0.1970 0.2140 0.981 99.8 6.7
3.880-3.600 0.3450 0.3740 0.947 100.0 6.7
3.600-3.370 0.5660 0.6140 0.871 99.8 6.7
3.370-3.180 0.8920 0.9830 0.670 82.3 5.4