Data quality metrics extracted from 3jsf.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": "54d397617ae3a4ebb602aa15a3de7456",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 67.649,
    "b": 67.621,
    "c": 88.584,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,1.930],
    "number_observations_unique": 30842,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 17.300
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 5.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.93],
      "number_observations_unique": 2645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 85.40
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.00],
      "number_observations_unique": 3060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [2.17,2.08],
      "number_observations_unique": 3097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.17],
      "number_observations_unique": 3092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.29],
      "number_observations_unique": 3096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [2.62,2.43],
      "number_observations_unique": 3129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.62],
      "number_observations_unique": 3094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [3.30,2.88],
      "number_observations_unique": 3164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [4.16,3.30],
      "number_observations_unique": 3168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [100.00,4.16],
      "number_observations_unique": 3297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 5.40
        }
      ]
    }
  ]

}
  

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


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