Data quality metrics extracted from 3aal.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": "164cd29208250965c96a61e6c940ab76",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 85.17,
    "b": 85.17,
    "c": 140.22,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.600],
    "number_observations_unique": 40267,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 64.904
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 14.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.60],
      "number_observations_unique": 3860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.66],
      "number_observations_unique": 3931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 8.70
        }
      ]
    },
    {
      "resolution_limits": [1.80,1.72],
      "number_observations_unique": 3971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.10
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.80],
      "number_observations_unique": 3965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 16.60
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.90],
      "number_observations_unique": 3983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 16.80
        }
      ]
    },
    {
      "resolution_limits": [2.17,2.02],
      "number_observations_unique": 4007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 16.80
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.17],
      "number_observations_unique": 4022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 16.90
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.39],
      "number_observations_unique": 4061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 17.40
        }
      ]
    },
    {
      "resolution_limits": [3.45,2.74],
      "number_observations_unique": 4115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 18.70
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.45],
      "number_observations_unique": 4352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 17.60
        }
      ]
    }
  ]

}
  

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


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