Data quality metrics extracted from 3sfj.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": "75587a0a34cc78c77bd2f9822b5fa71d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 26.970,
    "b": 34.088,
    "c": 66.861,
    "alpha": 79.64,
    "beta": 87.15,
    "gamma": 89.97
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.687,1.240],
    "number_observations_unique": 60547,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 27.63
      },
      {
        "type": "Completeness",
        "value": 91.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.30,1.24],
      "number_observations_unique": 7064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 4.29
        },
        {
          "type": "Completeness",
          "value": 70.0
        }
      ]
    },
    {
      "resolution_limits": [1.39,1.31],
      "number_observations_unique": 9422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 7.71
        },
        {
          "type": "Completeness",
          "value": 93.1
        }
      ]
    },
    {
      "resolution_limits": [1.51,1.40],
      "number_observations_unique": 9449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 11.61
        },
        {
          "type": "Completeness",
          "value": 93.9
        }
      ]
    },
    {
      "resolution_limits": [1.65,1.52],
      "number_observations_unique": 7926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 19.03
        },
        {
          "type": "Completeness",
          "value": 94.6
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.66],
      "number_observations_unique": 7290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 28.65
        },
        {
          "type": "Completeness",
          "value": 95.4
        }
      ]
    },
    {
      "resolution_limits": [2.13,1.85],
      "number_observations_unique": 6832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 43.86
        },
        {
          "type": "Completeness",
          "value": 96.1
        }
      ]
    }
  ]

}
  

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


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