Data quality metrics extracted from 3s1f.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": "e7323e799b345f0b636d386eaa5939d3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 250.17,
    "b": 50.67,
    "c": 51.21,
    "alpha": 90.00,
    "beta": 94.02,
    "gamma": 90.00
  },
  "wavelengths": [0.93400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.0,2.00],
    "number_observations_unique": 43223,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 15.64
      },
      {
        "type": "Completeness",
        "value": 99.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.05,2.00],
      "number_observations_unique": 3045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "I/SigI",
          "value": 3.19
        },
        {
          "type": "Completeness",
          "value": 98.3
        }
      ]
    },
    {
      "resolution_limits": [2.10,2.05],
      "number_observations_unique": 2762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 4.07
        },
        {
          "type": "Completeness",
          "value": 99.2
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.10],
      "number_observations_unique": 4841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "I/SigI",
          "value": 5.16
        },
        {
          "type": "Completeness",
          "value": 98.7
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.20],
      "number_observations_unique": 5761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 6.70
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [2.50,2.35],
      "number_observations_unique": 4484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 9.12
        },
        {
          "type": "Completeness",
          "value": 99.3
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.50],
      "number_observations_unique": 6388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 12.85
        },
        {
          "type": "Completeness",
          "value": 99.3
        }
      ]
    },
    {
      "resolution_limits": [3.80,2.80],
      "number_observations_unique": 9510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 23.41
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [5.80,3.80],
      "number_observations_unique": 4617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 37.53
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [8.80,5.80],
      "number_observations_unique": 1317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 39.25
        },
        {
          "type": "Completeness",
          "value": 98.8
        }
      ]
    },
    {
      "resolution_limits": [35.0,8.80],
      "number_observations_unique": 498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 41.77
        },
        {
          "type": "Completeness",
          "value": 89.2
        }
      ]
    }
  ]

}
  

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


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