Data quality metrics extracted from 3s1e.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": "1ad66f0c132ae84b78d61b2f0e0c806a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 250.12,
    "b": 50.11,
    "c": 51.17,
    "alpha": 90.00,
    "beta": 93.47,
    "gamma": 90.00
  },
  "wavelengths": [0.97963],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.9],
    "number_observations_unique": 48499,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 15.66
      },
      {
        "type": "Completeness",
        "value": 96.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,1.90],
      "number_observations_unique": 14792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "I/SigI",
          "value": 4.17
        },
        {
          "type": "Completeness",
          "value": 95.7
        }
      ]
    },
    {
      "resolution_limits": [2.45,2.15],
      "number_observations_unique": 10787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 8.85
        },
        {
          "type": "Completeness",
          "value": 96.5
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.45],
      "number_observations_unique": 5321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 13.69
        },
        {
          "type": "Completeness",
          "value": 96.8
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.68],
      "number_observations_unique": 5004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 18.60
        },
        {
          "type": "Completeness",
          "value": 97.1
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.00],
      "number_observations_unique": 4321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 26.87
        },
        {
          "type": "Completeness",
          "value": 97.2
        }
      ]
    },
    {
      "resolution_limits": [4.23,3.46],
      "number_observations_unique": 3718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 36.25
        },
        {
          "type": "Completeness",
          "value": 97.3
        }
      ]
    },
    {
      "resolution_limits": [6.00,4.23],
      "number_observations_unique": 2936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 40.13
        },
        {
          "type": "Completeness",
          "value": 97.6
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.00],
      "number_observations_unique": 1620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 41.79
        },
        {
          "type": "Completeness",
          "value": 95.7
        }
      ]
    }
  ]

}
  

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


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