Data quality metrics extracted from 4xfj.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": "ab70e8922f375018e5522c7028f0bc7a",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 93.83,
    "b": 143.41,
    "c": 58.03,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.550],
    "number_observations": 558771,
    "number_observations_unique": 114110,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "R(meas)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 23.400
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 4.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.590,1.550],
      "number_observations": 41003,
      "number_observations_unique": 8360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "R(meas)",
          "value": 0.520
        },
        {
          "type": "I/SigI",
          "value": 3.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.590],
      "number_observations": 40022,
      "number_observations_unique": 8144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 4.110
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 39018,
      "number_observations_unique": 7944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 4.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 37879,
      "number_observations_unique": 7707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.287
        },
        {
          "type": "I/SigI",
          "value": 6.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 36862,
      "number_observations_unique": 7496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 7.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 35503,
      "number_observations_unique": 7236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "I/SigI",
          "value": 9.420
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.850],
      "number_observations": 34230,
      "number_observations_unique": 7000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 12.070
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.920],
      "number_observations": 32950,
      "number_observations_unique": 6761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 15.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.000],
      "number_observations": 31505,
      "number_observations_unique": 6458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 20.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.090],
      "number_observations": 30123,
      "number_observations_unique": 6173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 24.010
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.190],
      "number_observations": 28928,
      "number_observations_unique": 5895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 28.400
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.310],
      "number_observations": 27395,
      "number_observations_unique": 5574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 31.490
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.450],
      "number_observations": 25929,
      "number_observations_unique": 5235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 36.510
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.620],
      "number_observations": 24130,
      "number_observations_unique": 4882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 42.640
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.830],
      "number_observations": 22159,
      "number_observations_unique": 4491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 48.350
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.100],
      "number_observations": 20183,
      "number_observations_unique": 4112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 57.820
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.470],
      "number_observations": 17869,
      "number_observations_unique": 3662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 67.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.000],
      "number_observations": 15286,
      "number_observations_unique": 3133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "R(meas)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 71.280
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.930,4.900],
      "number_observations": 11729,
      "number_observations_unique": 2458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 67.890
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.930],
      "number_observations": 6068,
      "number_observations_unique": 1389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "R(meas)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 72.520
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    }
  ]

}
  

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


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