Data quality metrics extracted from 5llx.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": "c858f86abfbe10aa02f5eeaf26b9aff0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.73,
    "b": 78.64,
    "c": 452.04,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.0783,2.800],
    "number_observations_unique": 44894,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.184
      },
      {
        "type": "I/SigI",
        "value": 7.810
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 4.37
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.556
        },
        {
          "type": "I/SigI",
          "value": 0.610
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.142
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.918
        },
        {
          "type": "I/SigI",
          "value": 0.820
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.262
        }
      ]
    },
    {
      "resolution_limits": [3.100,3.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.426
        },
        {
          "type": "I/SigI",
          "value": 1.160
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.364
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.943
        },
        {
          "type": "I/SigI",
          "value": 1.780
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.608
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.558
        },
        {
          "type": "I/SigI",
          "value": 3.160
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "I/SigI",
          "value": 4.970
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 7.610
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [4.300,4.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 10.990
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 14.380
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 16.060
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 15.210
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 22.130
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 35.030
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [48.0783,20.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 35.340
        },
        {
          "type": "Completeness",
          "value": 86.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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