Data quality metrics extracted from 5k4h.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": "037b95c7e6145efb1f47041a562762a3",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 63.538,
    "b": 84.181,
    "c": 120.547,
    "alpha": 87.22,
    "beta": 77.76,
    "gamma": 70.84
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,1.990],
    "number_observations_unique": 148378,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 11.850
      },
      {
        "type": "Completeness",
        "value": 94.400
      },
      {
        "type": "Redundancy",
        "value": 1.98
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,1.990],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "I/SigI",
          "value": 1.690
        },
        {
          "type": "Completeness",
          "value": 92.600
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 2.670
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.260],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "I/SigI",
          "value": 4.340
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 6.530
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.670],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 10.550
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [3.440,2.980],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 17.660
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 29.510
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [5.870,4.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 37.030
        },
        {
          "type": "Completeness",
          "value": 92.100
        }
      ]
    },
    {
      "resolution_limits": [29.353,5.870],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 42.110
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    }
  ]

}
  

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


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