Data quality metrics extracted from 9sqs.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "914d77c8b1204f7881ca338c4845251a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.770,
    "b": 104.500,
    "c": 75.109,
    "alpha": 90.00,
    "beta": 97.02,
    "gamma": 90.00
  },
  "wavelengths": [0.97926],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.646,2.1],
    "number_observations_unique": 153130,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.147
      },
      {
        "type": "I/SigI",
        "value": 9.2
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.137,2.1],
      "number_observations_unique": 2985,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.7131
        }
      ]
    },
    {
      "resolution_limits": [2.176,2.137],
      "number_observations_unique": 2951,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.7457
        }
      ]
    },
    {
      "resolution_limits": [2.218,2.176],
      "number_observations_unique": 2992,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.7951
        }
      ]
    },
    {
      "resolution_limits": [2.263,2.218],
      "number_observations_unique": 2950,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.8290
        }
      ]
    },
    {
      "resolution_limits": [2.313,2.263],
      "number_observations_unique": 2966,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.8561
        }
      ]
    },
    {
      "resolution_limits": [2.366,2.313],
      "number_observations_unique": 29769,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.8929
        }
      ]
    },
    {
      "resolution_limits": [2.426,2.366],
      "number_observations_unique": 2992,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.9138
        }
      ]
    },
    {
      "resolution_limits": [2.491,2.426],
      "number_observations_unique": 2954,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.9318
        }
      ]
    },
    {
      "resolution_limits": [2.564,2.491],
      "number_observations_unique": 2973,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.9398
        }
      ]
    }
  ]

}
  

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


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