Data quality metrics extracted from 4pbd.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": "aa3574523e271d7962d51032ba548c4a",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 41.61,
    "b": 41.61,
    "c": 132.18,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.69,1.68],
    "number_observations": 112617,
    "number_observations_unique": 24666,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 19.070
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 4.56
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.720,1.680],
      "number_observations": 8154,
      "number_observations_unique": 1860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.561
        },
        {
          "type": "R(meas)",
          "value": 0.635
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.720],
      "number_observations": 7959,
      "number_observations_unique": 1792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.444
        },
        {
          "type": "R(meas)",
          "value": 0.503
        },
        {
          "type": "I/SigI",
          "value": 3.160
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.770],
      "number_observations": 7935,
      "number_observations_unique": 1760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 4.020
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.820],
      "number_observations": 7829,
      "number_observations_unique": 1706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 5.260
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.880],
      "number_observations": 5548,
      "number_observations_unique": 1455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "I/SigI",
          "value": 7.850
        },
        {
          "type": "Completeness",
          "value": 88.200
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.940],
      "number_observations": 7366,
      "number_observations_unique": 1593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 9.550
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations": 6501,
      "number_observations_unique": 1517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 10.950
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.080],
      "number_observations": 6988,
      "number_observations_unique": 1489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 12.750
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.170],
      "number_observations": 5551,
      "number_observations_unique": 1309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 13.860
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.270],
      "number_observations": 6122,
      "number_observations_unique": 1312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 15.030
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.380],
      "number_observations": 6406,
      "number_observations_unique": 1292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 17.020
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.500],
      "number_observations": 6147,
      "number_observations_unique": 1244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 17.870
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.660],
      "number_observations": 5572,
      "number_observations_unique": 1152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 20.350
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.840],
      "number_observations": 5281,
      "number_observations_unique": 1084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 23.310
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.070],
      "number_observations": 4728,
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 24.470
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.360],
      "number_observations": 3940,
      "number_observations_unique": 895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 24.940
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [4.340,3.760],
      "number_observations": 3508,
      "number_observations_unique": 779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 25.520
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [5.310,4.340],
      "number_observations": 3314,
      "number_observations_unique": 669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 27.120
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [7.510,5.310],
      "number_observations": 2589,
      "number_observations_unique": 509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 27.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [39.69,7.510],
      "number_observations": 1179,
      "number_observations_unique": 265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 25.380
        },
        {
          "type": "Completeness",
          "value": 92.000
        }
      ]
    }
  ]

}
  

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


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