Data quality metrics extracted from 3sqf.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": "3b63e4733d6737127496b31480238ad1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 26.76,
    "b": 86.62,
    "c": 39.31,
    "alpha": 90.0,
    "beta": 104.6,
    "gamma": 90.0
  },
  "wavelengths": [0.80860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.3,1.63],
    "number_observations_unique": 21369,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 14.86
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 4.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.630],
      "number_observations": 14007,
      "number_observations_unique": 3337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.752
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 4.2
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.730],
      "number_observations": 15617,
      "number_observations_unique": 3262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "I/SigI",
          "value": 3.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.850],
      "number_observations": 14396,
      "number_observations_unique": 3035,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "I/SigI",
          "value": 6.370
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.000],
      "number_observations": 13374,
      "number_observations_unique": 2806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 11.510
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.190],
      "number_observations": 12096,
      "number_observations_unique": 2523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 14.990
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.450],
      "number_observations": 10606,
      "number_observations_unique": 2225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 22.120
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.450,2.820],
      "number_observations": 8960,
      "number_observations_unique": 1889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 32.030
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.870,3.450],
      "number_observations": 6796,
      "number_observations_unique": 1468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 42.960
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [43.3,4.870],
      "number_observations": 3831,
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 44.950
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    }
  ]

}
  

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


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