Data quality metrics extracted from 3cxs.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": "0e6b3f946bc6f16285d6589a086f6e6d",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 50.133,
    "b": 50.133,
    "c": 142.611,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.700],
    "number_observations_unique": 5121,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 8.960
      },
      {
        "type": "Completeness",
        "value": 94.490
      },
      {
        "type": "Redundancy",
        "value": 5.530
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.83,2.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 94.1
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.83],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.98],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [3.40,3.16],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 6.6
        }
      ]
    },
    {
      "resolution_limits": [3.74,3.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 9.2
        }
      ]
    },
    {
      "resolution_limits": [4.28,3.74],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 11.7
        }
      ]
    },
    {
      "resolution_limits": [5.41,4.28],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 15.8
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.41],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 17.0
        }
      ]
    }
  ]

}
  

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


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