Data quality metrics extracted from 6s3d.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": "3daebe8966d678e3a3f12d3c2084fcc3",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 126.272,
    "b": 126.977,
    "c": 156.091,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.086,3],
    "number_observations_unique": 96992,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.156
      },
      {
        "type": "R(meas)",
        "value": 0.168
      },
      {
        "type": "I/SigI",
        "value": 8.690
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 7.238
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.08,3],
      "number_observations_unique": 7183,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.38
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.81
        }
      ]
    },
    {
      "resolution_limits": [3.16,3.08],
      "number_observations_unique": 6971,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 28.98
        },
        {
          "type": "Completeness",
          "value": 96.7
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.16],
      "number_observations_unique": 6872,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.35,3.25],
      "number_observations_unique": 6418,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.46,3.35],
      "number_observations_unique": 6418,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.58,3.46],
      "number_observations_unique": 6202,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.72,3.58],
      "number_observations_unique": 6033,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [3.87,3.72],
      "number_observations_unique": 5733,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [4.04,3.87],
      "number_observations_unique": 5510,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [4.24,4.04],
      "number_observations_unique": 5249,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [4.47,4.24],
      "number_observations_unique": 4900,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [4.74,4.47],
      "number_observations_unique": 4760,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [5.07,4.74],
      "number_observations_unique": 4488,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [5.47,5.07],
      "number_observations_unique": 4139,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [5.99,5.47],
      "number_observations_unique": 3831,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [6.70,5.99],
      "number_observations_unique": 3031,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [7.74,6.70],
      "number_observations_unique": 3031,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [9.48,7.74],
      "number_observations_unique": 2599,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [13.41,9.48],
      "number_observations_unique": 1982,
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [49.086,13.41],
      "number_observations_unique": 1048,
      "quality_factors": [

      ]
    }
  ]

}
  

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


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