Data quality metrics extracted from 3aoa.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": "83272d71ac65c8b2f0832ed44d744dd0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 226.533,
    "b": 134.438,
    "c": 162.783,
    "alpha": 90.00,
    "beta": 97.73,
    "gamma": 90.00
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.350],
    "number_observations_unique": 68812,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 14.600
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 7.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.410,3.350],
      "number_observations_unique": 3451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.373
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.410],
      "number_observations_unique": 3456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.470],
      "number_observations_unique": 3441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.540],
      "number_observations_unique": 3440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.610],
      "number_observations_unique": 3439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.690],
      "number_observations_unique": 3444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.770],
      "number_observations_unique": 3471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.870],
      "number_observations_unique": 3419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.970],
      "number_observations_unique": 3438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [4.220,4.090],
      "number_observations_unique": 3451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [4.370,4.220],
      "number_observations_unique": 3459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [4.550,4.370],
      "number_observations_unique": 3451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.550],
      "number_observations_unique": 3424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.750],
      "number_observations_unique": 3458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [5.320,5.000],
      "number_observations_unique": 3467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [5.730,5.320],
      "number_observations_unique": 3457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [6.300,5.730],
      "number_observations_unique": 3477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [7.210,6.300],
      "number_observations_unique": 3476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [9.080,7.210],
      "number_observations_unique": 3492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,9.080],
      "number_observations_unique": 3201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    }
  ]

}
  

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


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