Data quality metrics extracted from 5k5b.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": "58671bf3149fe8a16d6e5ab4850e1f3e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 93.76,
    "b": 54.28,
    "c": 70.15,
    "alpha": 90.0,
    "beta": 92.2,
    "gamma": 90.0
  },
  "wavelengths": [0.97296],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.97,1.350],
    "number_observations_unique": 75872,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 18.370
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 4.36
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.380,1.350],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.560
        },
        {
          "type": "I/SigI",
          "value": 2.310
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 4.23
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 9.690
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 30.680
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 40.380
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 47.740
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [8.000,4.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 51.240
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [15.000,8.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 53.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [46.97,15.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 48.350
        },
        {
          "type": "Completeness",
          "value": 89.700
        }
      ]
    }
  ]

}
  

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


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