Data quality metrics extracted from 4ntl.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": "93dda706873e3e06d9722a473a1e972a",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 97.161,
    "b": 97.161,
    "c": 144.686,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97935,0.91840,0.97926],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.013,1.799],
    "number_observations_unique": 32421,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.168
      },
      {
        "type": "I/SigI",
        "value": 11.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 13.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.799],
      "number_observations": 32237,
      "number_observations_unique": 2366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 0.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 32419,
      "number_observations_unique": 2302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 0.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 30080,
      "number_observations_unique": 2243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 30794,
      "number_observations_unique": 2160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations": 30109,
      "number_observations_unique": 2131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations": 29050,
      "number_observations_unique": 2041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "number_observations": 27846,
      "number_observations_unique": 1983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.000
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations": 25521,
      "number_observations_unique": 1909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.320],
      "number_observations": 25906,
      "number_observations_unique": 1828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.430],
      "number_observations": 24649,
      "number_observations_unique": 1748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.550],
      "number_observations": 23512,
      "number_observations_unique": 1671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.680],
      "number_observations": 22236,
      "number_observations_unique": 1584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.000
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.850],
      "number_observations": 20744,
      "number_observations_unique": 1498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.800
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.040],
      "number_observations": 19247,
      "number_observations_unique": 1396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.800
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.290],
      "number_observations": 17259,
      "number_observations_unique": 1293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.600],
      "number_observations": 14803,
      "number_observations_unique": 1184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.500
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.020],
      "number_observations": 13618,
      "number_observations_unique": 1045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.000
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.650],
      "number_observations": 11892,
      "number_observations_unique": 900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        }
      ]
    },
    {
      "resolution_limits": [8.050,5.690],
      "number_observations": 9743,
      "number_observations_unique": 720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        }
      ]
    },
    {
      "resolution_limits": [29.013,8.050],
      "number_observations": 5160,
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 12.300
        }
      ]
    }
  ]

}
  

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


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