Data quality metrics extracted from 4iqa.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": "8d386c74db12e0b44e22ee50283e72d4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.768,
    "b": 71.938,
    "c": 83.074,
    "alpha": 90.00,
    "beta": 90.44,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.1200,2.486],
    "number_observations_unique": 17255,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.227
      },
      {
        "type": "I/SigI",
        "value": 19.841
      },
      {
        "type": "Completeness",
        "value": 99.020
      },
      {
        "type": "Redundancy",
        "value": 11.160
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.575,2.486],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        }
      ]
    },
    {
      "resolution_limits": [2.678,2.575],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.678],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        }
      ]
    },
    {
      "resolution_limits": [2.947,2.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        }
      ]
    },
    {
      "resolution_limits": [3.132,2.947],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        }
      ]
    },
    {
      "resolution_limits": [3.374,3.132],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        }
      ]
    },
    {
      "resolution_limits": [3.713,3.374],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        }
      ]
    },
    {
      "resolution_limits": [4.251,3.713],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        }
      ]
    },
    {
      "resolution_limits": [5.355,4.251],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        }
      ]
    }
  ]

}
  

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


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