Data quality metrics extracted from 3s1s.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": "52309dcdf6841136611e26f8c1310808",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 213.472,
    "b": 215.732,
    "c": 73.710,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97700,1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100,2.2],
    "number_observations_unique": 70485,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 11.5
      },
      {
        "type": "Completeness",
        "value": 79
      },
      {
        "type": "Redundancy",
        "value": 4.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.46,2.35],
      "number_observations_unique": 5717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 65.1
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.46],
      "number_observations_unique": 7967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 91.0
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.58],
      "number_observations_unique": 8727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    }
  ]

}
  

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


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