Data quality metrics extracted from 7s27.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": "fb548d3da731ac3907b63b20eaa81bcf",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 78.487,
    "b": 78.487,
    "c": 37.037,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54184],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.22,1.597],
    "number_observations_unique": 29303,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 8.85
      },
      {
        "type": "Completeness",
        "value": 99.610
      },
      {
        "type": "Redundancy",
        "value": 9.320
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.654,1.597],
      "number_observations_unique": 30205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        }
      ]
    },
    {
      "resolution_limits": [1.721,1.654],
      "number_observations_unique": 27340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        }
      ]
    },
    {
      "resolution_limits": [1.799,1.721],
      "number_observations_unique": 24306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        }
      ]
    },
    {
      "resolution_limits": [1.894,1.799],
      "number_observations_unique": 21313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        }
      ]
    },
    {
      "resolution_limits": [2.012,1.894],
      "number_observations_unique": 18287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        }
      ]
    },
    {
      "resolution_limits": [2.167,2.012],
      "number_observations_unique": 15284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        }
      ]
    },
    {
      "resolution_limits": [2.385,2.167],
      "number_observations_unique": 12242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.385],
      "number_observations_unique": 9233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        }
      ]
    },
    {
      "resolution_limits": [3.437,2.730],
      "number_observations_unique": 6202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        }
      ]
    },
    {
      "resolution_limits": [22.22,3.437],
      "number_observations_unique": 3145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        }
      ]
    }
  ]

}
  

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


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