Data quality metrics extracted from 4q5i.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": "fb9ddb40ea65443d04fdc576a774dfeb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 60.978,
    "b": 82.779,
    "c": 95.505,
    "alpha": 115.67,
    "beta": 108.50,
    "gamma": 90.06
  },
  "wavelengths": [1.03000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations_unique": 45132,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 11.200
      },
      {
        "type": "Completeness",
        "value": 97.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.150],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.180],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [6.030,4.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    }
  ]

}
  

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


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