Data quality metrics extracted from 3oo9.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": "956369a3921195ac07056ce43d15f463",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.25,
    "b": 65.76,
    "c": 177.72,
    "alpha": 90.00,
    "beta": 90.03,
    "gamma": 90.00
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.71,1.760],
    "number_observations_unique": 84900,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 8.780
      },
      {
        "type": "Completeness",
        "value": 94.400
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.760],
      "number_observations": 13578,
      "number_observations_unique": 5881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        },
        {
          "type": "R(meas)",
          "value": 0.690
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 88.700
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.810],
      "number_observations": 13634,
      "number_observations_unique": 5806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.445
        },
        {
          "type": "R(meas)",
          "value": 0.554
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.860],
      "number_observations": 13589,
      "number_observations_unique": 5703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "R(meas)",
          "value": 0.505
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 91.300
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.910],
      "number_observations": 13673,
      "number_observations_unique": 5651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.970],
      "number_observations": 13605,
      "number_observations_unique": 5440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 93.100
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.030],
      "number_observations": 13710,
      "number_observations_unique": 5381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.250
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.100],
      "number_observations": 13759,
      "number_observations_unique": 5292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.180],
      "number_observations": 13571,
      "number_observations_unique": 5023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.270],
      "number_observations": 13579,
      "number_observations_unique": 4899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.370],
      "number_observations": 13425,
      "number_observations_unique": 4729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 13313,
      "number_observations_unique": 4530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 9.4
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.620],
      "number_observations": 12819,
      "number_observations_unique": 4246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.780],
      "number_observations": 12549,
      "number_observations_unique": 4050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 12.4
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.970],
      "number_observations": 12062,
      "number_observations_unique": 3786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 15.3
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.210],
      "number_observations": 11266,
      "number_observations_unique": 3460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.520],
      "number_observations": 10320,
      "number_observations_unique": 3145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 20.6
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [4.540,3.940],
      "number_observations": 9053,
      "number_observations_unique": 2752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 22.4
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [5.570,4.540],
      "number_observations": 7963,
      "number_observations_unique": 2353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 22.1
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [7.870,5.570],
      "number_observations": 6107,
      "number_observations_unique": 1799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 21.0
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [33.71,7.870],
      "number_observations": 3221,
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 25.0
        },
        {
          "type": "Completeness",
          "value": 91.800
        }
      ]
    }
  ]

}
  

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


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