Data quality metrics extracted from 2aa6.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": "e53387d53c606deffb5c20266d4b9e2e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.155,
    "b": 89.676,
    "c": 171.845,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.00,1.95],
    "number_observations_unique": 48587,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.02,1.95],
      "number_observations": 4671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [2.10,2.02],
      "number_observations": 4762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.10],
      "number_observations": 4779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.20],
      "number_observations": 4818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.31],
      "number_observations": 4822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Redundancy",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.46],
      "number_observations": 4852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.65],
      "number_observations": 4842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [3.33,2.91],
      "number_observations": 4890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [4.20,3.33],
      "number_observations": 4964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.20],
      "number_observations": 5187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    }
  ]

}
  

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


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