Data quality metrics extracted from 4e3b.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": "5327d80b8e89ed2e65c47b2d42f7c36f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 27.074,
    "b": 33.599,
    "c": 66.882,
    "alpha": 80.11,
    "beta": 86.88,
    "gamma": 89.21
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.18,1.50],
    "number_observations_unique": 34924,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 17.57
      },
      {
        "type": "Completeness",
        "value": 94.18
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.50],
      "number_observations_unique": 5337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "I/SigI",
          "value": 4.36
        },
        {
          "type": "Completeness",
          "value": 89.8
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.59],
      "number_observations_unique": 5287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 6.81
        },
        {
          "type": "Completeness",
          "value": 93.4
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.70],
      "number_observations_unique": 4758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 9.78
        },
        {
          "type": "Completeness",
          "value": 94.3
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.83],
      "number_observations_unique": 4747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 15.17
        },
        {
          "type": "Completeness",
          "value": 94.9
        }
      ]
    },
    {
      "resolution_limits": [2.23,2.01],
      "number_observations_unique": 4156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 22.09
        },
        {
          "type": "Completeness",
          "value": 95.9
        }
      ]
    },
    {
      "resolution_limits": [2.57,2.24],
      "number_observations_unique": 3662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 27.21
        },
        {
          "type": "Completeness",
          "value": 95.8
        }
      ]
    }
  ]

}
  

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


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