Data quality metrics extracted from 4xkz.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": "9535b2338c0a5ba2a853cc5608626a6f",
  "space_group_name": "P 4 21 2",
  "unit_cell": {
    "a": 103.36,
    "b": 103.36,
    "c": 79.14,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.950],
    "number_observations": 236363,
    "number_observations_unique": 31655,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "R(meas)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 20.800
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 7.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 17404,
      "number_observations_unique": 2309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "R(meas)",
          "value": 0.503
        },
        {
          "type": "I/SigI",
          "value": 3.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 16879,
      "number_observations_unique": 2243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 4.810
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 16475,
      "number_observations_unique": 2187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.306
        },
        {
          "type": "I/SigI",
          "value": 6.260
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 16132,
      "number_observations_unique": 2142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 7.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 15655,
      "number_observations_unique": 2082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 9.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 15150,
      "number_observations_unique": 2007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 10.500
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations": 14576,
      "number_observations_unique": 1931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 13.020
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.420],
      "number_observations": 14037,
      "number_observations_unique": 1863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 14.560
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.520],
      "number_observations": 13464,
      "number_observations_unique": 1791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 18.080
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations": 12899,
      "number_observations_unique": 1707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 21.940
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.760],
      "number_observations": 12370,
      "number_observations_unique": 1644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 24.360
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.910],
      "number_observations": 11553,
      "number_observations_unique": 1541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 28.760
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.080],
      "number_observations": 10913,
      "number_observations_unique": 1463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 33.460
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.300],
      "number_observations": 10145,
      "number_observations_unique": 1364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 40.600
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.560],
      "number_observations": 9292,
      "number_observations_unique": 1249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 45.480
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.900],
      "number_observations": 8490,
      "number_observations_unique": 1155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 48.470
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [5.040,4.360],
      "number_observations": 7422,
      "number_observations_unique": 1014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 50.840
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [6.170,5.040],
      "number_observations": 6256,
      "number_observations_unique": 873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 47.380
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [8.720,6.170],
      "number_observations": 4819,
      "number_observations_unique": 693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 47.320
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [50,8.720],
      "number_observations": 2432,
      "number_observations_unique": 397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 50.910
        },
        {
          "type": "Completeness",
          "value": 90.400
        }
      ]
    }
  ]

}
  

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


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