Data quality metrics extracted from 4wdb.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": "b17679b8d7eab89d6ccaa1313d074fbc",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 38.88,
    "b": 47.89,
    "c": 107.41,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03149],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,1.600],
    "number_observations": 194176,
    "number_observations_unique": 27315,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(meas)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 18.820
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.600],
      "number_observations": 13555,
      "number_observations_unique": 1991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.869
        },
        {
          "type": "R(meas)",
          "value": 2.025
        },
        {
          "type": "I/SigI",
          "value": 0.990
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.8
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "number_observations": 13459,
      "number_observations_unique": 1923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.301
        },
        {
          "type": "R(meas)",
          "value": 1.406
        },
        {
          "type": "I/SigI",
          "value": 1.470
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 13872,
      "number_observations_unique": 1869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.053
        },
        {
          "type": "R(meas)",
          "value": 1.132
        },
        {
          "type": "I/SigI",
          "value": 1.860
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 13548,
      "number_observations_unique": 1842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.789
        },
        {
          "type": "R(meas)",
          "value": 0.849
        },
        {
          "type": "I/SigI",
          "value": 2.490
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 12963,
      "number_observations_unique": 1790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.564
        },
        {
          "type": "R(meas)",
          "value": 0.608
        },
        {
          "type": "I/SigI",
          "value": 3.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.850],
      "number_observations": 12103,
      "number_observations_unique": 1712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.417
        },
        {
          "type": "R(meas)",
          "value": 0.450
        },
        {
          "type": "I/SigI",
          "value": 4.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.910],
      "number_observations": 11323,
      "number_observations_unique": 1658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 6.680
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.980],
      "number_observations": 11798,
      "number_observations_unique": 1612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 8.970
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations": 11414,
      "number_observations_unique": 1536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 12.650
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.160],
      "number_observations": 10830,
      "number_observations_unique": 1467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 16.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.260],
      "number_observations": 10154,
      "number_observations_unique": 1414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 19.770
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.390],
      "number_observations": 9060,
      "number_observations_unique": 1329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 22.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.530],
      "number_observations": 9279,
      "number_observations_unique": 1262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 30.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.700],
      "number_observations": 8807,
      "number_observations_unique": 1181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 37.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.920],
      "number_observations": 7912,
      "number_observations_unique": 1097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 45.360
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.200],
      "number_observations": 6474,
      "number_observations_unique": 991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 53.380
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.580],
      "number_observations": 6194,
      "number_observations_unique": 896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 64.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.130],
      "number_observations": 5284,
      "number_observations_unique": 754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 70.800
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [7.160,5.060],
      "number_observations": 3860,
      "number_observations_unique": 615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 63.540
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [40,7.160],
      "number_observations": 2287,
      "number_observations_unique": 376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 66.180
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    }
  ]

}
  

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


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