Data quality metrics extracted from 3qr6.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": "8cf9643e21d9281955bac30a9980bc18",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 35.292,
    "b": 82.081,
    "c": 41.581,
    "alpha": 90.00,
    "beta": 95.84,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.0400,1.780],
    "number_observations_unique": 22460,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.178
      },
      {
        "type": "I/SigI",
        "value": 271.079
      },
      {
        "type": "Completeness",
        "value": 97.680
      },
      {
        "type": "Redundancy",
        "value": 4.660
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.844,1.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.639
        }
      ]
    },
    {
      "resolution_limits": [1.918,1.844],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.541
        }
      ]
    },
    {
      "resolution_limits": [2.005,1.918],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        }
      ]
    },
    {
      "resolution_limits": [2.111,2.005],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        }
      ]
    },
    {
      "resolution_limits": [2.243,2.111],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        }
      ]
    },
    {
      "resolution_limits": [2.416,2.243],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        }
      ]
    },
    {
      "resolution_limits": [2.659,2.416],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        }
      ]
    },
    {
      "resolution_limits": [3.044,2.659],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        }
      ]
    },
    {
      "resolution_limits": [3.834,3.044],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        }
      ]
    }
  ]

}
  

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


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