Data quality metrics extracted from 3el4.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": "f84e5b1481e1d78c041fed005302c726",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.253,
    "b": 59.322,
    "c": 62.106,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.000],
    "number_observations_unique": 12975,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 14.091
      },
      {
        "type": "Completeness",
        "value": 97.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations_unique": 1169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "Completeness",
          "value": 90.10
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations_unique": 1242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "Completeness",
          "value": 95.50
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations_unique": 1265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations_unique": 1284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations_unique": 1285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations_unique": 1325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.31],
      "number_observations_unique": 1444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    }
  ]

}
  

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


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