Data quality metrics extracted from 4xij.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": "727f31d5e7aa1f5b3d8dfd1ce6c47cd0",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 93.86,
    "b": 93.86,
    "c": 53.08,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.450],
    "number_observations": 436211,
    "number_observations_unique": 46557,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "R(meas)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 34.120
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 9.4
      }
    ]
  },
  "refln_shells": [
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      "resolution_limits": [1.490,1.450],
      "number_observations": 7632,
      "number_observations_unique": 2974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "R(meas)",
          "value": 0.548
        },
        {
          "type": "I/SigI",
          "value": 2.160
        },
        {
          "type": "Completeness",
          "value": 85.400
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    },
    {
      "resolution_limits": [1.530,1.490],
      "number_observations": 13949,
      "number_observations_unique": 3280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "R(meas)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 3.410
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.530],
      "number_observations": 15051,
      "number_observations_unique": 3204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "R(meas)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.570],
      "number_observations": 17631,
      "number_observations_unique": 3193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 6.160
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.620],
      "number_observations": 22350,
      "number_observations_unique": 3115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 8.930
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.670],
      "number_observations": 25442,
      "number_observations_unique": 3011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 11.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.730],
      "number_observations": 25928,
      "number_observations_unique": 2919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 14.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.800],
      "number_observations": 25923,
      "number_observations_unique": 2776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 16.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.870],
      "number_observations": 26278,
      "number_observations_unique": 2695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 22.440
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.960],
      "number_observations": 26145,
      "number_observations_unique": 2549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 30.330
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.050],
      "number_observations": 26010,
      "number_observations_unique": 2436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 37.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.160],
      "number_observations": 24976,
      "number_observations_unique": 2307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 43.930
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.290],
      "number_observations": 24779,
      "number_observations_unique": 2168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 52.220
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.450],
      "number_observations": 24189,
      "number_observations_unique": 2031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 60.870
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.650],
      "number_observations": 23714,
      "number_observations_unique": 1874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 68.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.240,2.900],
      "number_observations": 23380,
      "number_observations_unique": 1692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 85.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.240],
      "number_observations": 23559,
      "number_observations_unique": 1501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 105.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.590,3.740],
      "number_observations": 25695,
      "number_observations_unique": 1266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 135.240
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.480,4.590],
      "number_observations": 22084,
      "number_observations_unique": 1002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 135.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    }
  ]

}
  

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


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