Data quality metrics extracted from 3qje.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": "fb8de5c0e37ec24abb69ca87b1e0e9fc",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 62.42,
    "b": 81.38,
    "c": 53.52,
    "alpha": 90.00,
    "beta": 99.56,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.584,1.80],
    "number_observations_unique": 41952,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 12
      },
      {
        "type": "Completeness",
        "value": 85.8
      },
      {
        "type": "Redundancy",
        "value": 5.18
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 81.9
        },
        {
          "type": "Redundancy",
          "value": 5.43
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.86],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 83.0
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.94],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 78.7
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.03],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 78.2
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.13],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 80.7
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.27],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 78.0
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.44],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 86.5
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.69],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 94.9
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.08],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.7
        }
      ]
    },
    {
      "resolution_limits": [38.58,3.88],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.1
        }
      ]
    }
  ]

}
  

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


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