Data quality metrics extracted from 4jfl.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": "49b4346de1901a3f57d7ca3c2fc2f09e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.158,
    "b": 54.178,
    "c": 56.244,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.341,1.20],
    "number_observations_unique": 40389,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 12.800
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 5.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.260,1.200],
      "number_observations": 17592,
      "number_observations_unique": 5315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.260],
      "number_observations": 21315,
      "number_observations_unique": 5486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 3.500
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.340],
      "number_observations": 23670,
      "number_observations_unique": 5277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.430],
      "number_observations": 27496,
      "number_observations_unique": 4905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.550],
      "number_observations": 27193,
      "number_observations_unique": 4563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 7.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.690],
      "number_observations": 23012,
      "number_observations_unique": 4131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 8.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    },
    {
      "resolution_limits": [2.190,1.890],
      "number_observations": 22912,
      "number_observations_unique": 3684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 9.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.190],
      "number_observations": 19025,
      "number_observations_unique": 3132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 8.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [3.790,2.680],
      "number_observations": 13474,
      "number_observations_unique": 2443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 8.500
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [42.158,3.790],
      "number_observations": 9123,
      "number_observations_unique": 1453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 8.200
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    }
  ]

}
  

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


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