Data quality metrics extracted from 4f32.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": "e52142c79d26af86fc4eb5c2e586b393",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.49,
    "b": 100.84,
    "c": 143.42,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.900],
    "number_observations_unique": 63570,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 27.110
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 17.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 27540,
      "number_observations_unique": 4373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "I/SigI",
          "value": 5.690
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 42449,
      "number_observations_unique": 4345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 9.150
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 9.8
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 53460,
      "number_observations_unique": 4352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 12.530
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 12.3
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 58080,
      "number_observations_unique": 4267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 15.340
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 13.6
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 63459,
      "number_observations_unique": 4195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 18.190
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 15.1
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations": 66348,
      "number_observations_unique": 4053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 20.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.4
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.270],
      "number_observations": 69433,
      "number_observations_unique": 3940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 22.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.6
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 76027,
      "number_observations_unique": 3783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 25.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.1
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.450],
      "number_observations": 78599,
      "number_observations_unique": 3635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 27.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.6
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations": 75202,
      "number_observations_unique": 3469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 28.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.7
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 72065,
      "number_observations_unique": 3322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 30.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.7
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations": 68403,
      "number_observations_unique": 3141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 32.990
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.8
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations": 64696,
      "number_observations_unique": 2975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 35.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.8
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations": 60352,
      "number_observations_unique": 2780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 41.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.7
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations": 54274,
      "number_observations_unique": 2534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 49.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.4
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.800],
      "number_observations": 50072,
      "number_observations_unique": 2350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 55.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.3
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.250],
      "number_observations": 43814,
      "number_observations_unique": 2057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 55.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.3
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations": 37920,
      "number_observations_unique": 1777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 46.570
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        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.3
        }
      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations": 29241,
      "number_observations_unique": 1400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 46.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 20.9
        }
      ]
    },
    {
      "resolution_limits": [50,8.500],
      "number_observations": 15473,
      "number_observations_unique": 822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 56.990
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 18.8
        }
      ]
    }
  ]

}
  

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


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