Data quality metrics extracted from 4wdd.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": "0a40785f4ec1c99aa75eee4c777dcdf0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.23,
    "b": 46.03,
    "c": 106.68,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.100],
    "number_observations": 71976,
    "number_observations_unique": 12659,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.140
      },
      {
        "type": "R(meas)",
        "value": 0.155
      },
      {
        "type": "I/SigI",
        "value": 9.770
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 5.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 5139,
      "number_observations_unique": 919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.919
        },
        {
          "type": "R(meas)",
          "value": 1.015
        },
        {
          "type": "I/SigI",
          "value": 1.770
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.6
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.160],
      "number_observations": 5145,
      "number_observations_unique": 896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.856
        },
        {
          "type": "R(meas)",
          "value": 0.942
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
      "number_observations": 4881,
      "number_observations_unique": 855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.870
        },
        {
          "type": "R(meas)",
          "value": 0.959
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.280],
      "number_observations": 4961,
      "number_observations_unique": 857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.939
        },
        {
          "type": "R(meas)",
          "value": 1.034
        },
        {
          "type": "I/SigI",
          "value": 2.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.350],
      "number_observations": 4825,
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.843
        },
        {
          "type": "R(meas)",
          "value": 0.928
        },
        {
          "type": "I/SigI",
          "value": 2.490
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.430],
      "number_observations": 4549,
      "number_observations_unique": 779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.899
        },
        {
          "type": "R(meas)",
          "value": 0.989
        },
        {
          "type": "I/SigI",
          "value": 2.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.510],
      "number_observations": 4604,
      "number_observations_unique": 788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.746
        },
        {
          "type": "R(meas)",
          "value": 0.821
        },
        {
          "type": "I/SigI",
          "value": 3.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations": 4278,
      "number_observations_unique": 734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.604
        },
        {
          "type": "R(meas)",
          "value": 0.664
        },
        {
          "type": "I/SigI",
          "value": 4.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.710],
      "number_observations": 4196,
      "number_observations_unique": 723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "R(meas)",
          "value": 0.559
        },
        {
          "type": "I/SigI",
          "value": 5.470
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.830],
      "number_observations": 3915,
      "number_observations_unique": 676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.437
        },
        {
          "type": "R(meas)",
          "value": 0.480
        },
        {
          "type": "I/SigI",
          "value": 6.790
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.970],
      "number_observations": 3781,
      "number_observations_unique": 658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 8.910
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.130],
      "number_observations": 3563,
      "number_observations_unique": 622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 13.220
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.320],
      "number_observations": 3293,
      "number_observations_unique": 584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 17.640
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.550],
      "number_observations": 3128,
      "number_observations_unique": 554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 20.550
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.840],
      "number_observations": 2772,
      "number_observations_unique": 504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 24.470
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.200],
      "number_observations": 2455,
      "number_observations_unique": 460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 28.460
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [5.420,4.700],
      "number_observations": 2260,
      "number_observations_unique": 413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 29.590
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.640,5.420],
      "number_observations": 1959,
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 29.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [9.400,6.640],
      "number_observations": 1516,
      "number_observations_unique": 288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 32.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [20,9.400],
      "number_observations": 756,
      "number_observations_unique": 157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 33.360
        },
        {
          "type": "Completeness",
          "value": 87.700
        }
      ]
    }
  ]

}
  

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


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