Data quality metrics extracted from 2ay0.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": "893fcc2ea0c265a8818bc05b76e78b28",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 72.070,
    "b": 91.494,
    "c": 69.606,
    "alpha": 90.00,
    "beta": 119.21,
    "gamma": 90.00
  },
  "wavelengths": [0.98712,0.97955,0.97914],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.75,2.00],
    "number_observations_unique": 26606,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 12.500
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 7.470
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.52
        },
        {
          "type": "I/SigI",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.426
        },
        {
          "type": "I/SigI",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.15
        },
        {
          "type": "I/SigI",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 20.500
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 27.000
        }
      ]
    },
    {
      "resolution_limits": [36.53,4.31],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 26.400
        }
      ]
    }
  ]

}
  

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


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