Data quality metrics extracted from 6nkt.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": "ac37abd11f02341d86c4080768dd3f8d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.330,
    "b": 79.669,
    "c": 54.673,
    "alpha": 90.00,
    "beta": 106.36,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.600],
    "number_observations": 52986,
    "number_observations_unique": 14381,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 8.200
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.640,2.600],
      "number_observations_unique": 704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.792
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.855
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.690],
      "number_observations_unique": 714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.723
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.740],
      "number_observations_unique": 715,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.683
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.800],
      "number_observations_unique": 725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.609
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.860],
      "number_observations_unique": 718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.526
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.930],
      "number_observations_unique": 702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.456
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.000],
      "number_observations_unique": 721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.080],
      "number_observations_unique": 696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.170],
      "number_observations_unique": 734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.280],
      "number_observations_unique": 709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.390],
      "number_observations_unique": 727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.530],
      "number_observations_unique": 727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.690],
      "number_observations_unique": 719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.880],
      "number_observations_unique": 710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.130],
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [4.890,4.450],
      "number_observations_unique": 714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.890],
      "number_observations_unique": 732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [7.050,5.600],
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.050],
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.690
High resolution limit [Å] 2.600 7.050 2.640
R(merge) 0.0920 0.0400 0.8550
Completeness [%] 99.7 99.1 99.6
Multiplicity 3.7 3.6 3.5


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-7.050 0.0400 99.1 3.6
7.050-5.600 0.0540 99.9 3.8
5.600-4.890 0.0490 100.0 3.8
4.890-4.450 0.0660 99.4 3.7
4.450-4.130 0.0730 99.9 3.6
4.130-3.880 0.0690 100.0 3.7
3.880-3.690 0.0950 100.0 3.7
3.690-3.530 0.0930 100.0 3.7
3.530-3.390 0.0820 100.0 3.8
3.390-3.280 0.0920 100.0 3.8
3.280-3.170 0.1120 100.0 3.8
3.170-3.080 0.1940 100.0 3.8
3.080-3.000 0.2910 100.0 3.7
3.000-2.930 0.4560 99.9 3.7
2.930-2.860 0.5260 100.0 3.7
2.860-2.800 0.6090 100.0 3.7
2.800-2.740 0.6830 100.0 3.7
2.740-2.690 0.7230 99.7 3.6
2.690-2.640 0.8550 99.6 3.5
2.640-2.600 0.7920 97.4 3.3