Data quality metrics extracted from 3u4k.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": "0961c3b5e8726179ac43bcbb80d36641",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 49.813,
    "b": 49.813,
    "c": 169.933,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.81,3.0],
    "number_observations_unique": 5246,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 23.9258
      },
      {
        "type": "Completeness",
        "value": 98.67
      },
      {
        "type": "Redundancy",
        "value": 20.77
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.16,3.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.61
        },
        {
          "type": "Completeness",
          "value": 98.64
        },
        {
          "type": "Redundancy",
          "value": 21.61
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.16],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.35
        },
        {
          "type": "Completeness",
          "value": 98.55
        },
        {
          "type": "Redundancy",
          "value": 21.55
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.35],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.23
        },
        {
          "type": "Completeness",
          "value": 98.16
        },
        {
          "type": "Redundancy",
          "value": 21.62
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.59],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.17
        },
        {
          "type": "Completeness",
          "value": 98.64
        },
        {
          "type": "Redundancy",
          "value": 21.24
        }
      ]
    },
    {
      "resolution_limits": [4.24,3.87],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "Completeness",
          "value": 98.94
        },
        {
          "type": "Redundancy",
          "value": 20.97
        }
      ]
    },
    {
      "resolution_limits": [4.74,4.24],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "Completeness",
          "value": 98.98
        },
        {
          "type": "Redundancy",
          "value": 20.73
        }
      ]
    },
    {
      "resolution_limits": [5.48,4.74],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "Completeness",
          "value": 98.67
        },
        {
          "type": "Redundancy",
          "value": 20.45
        }
      ]
    },
    {
      "resolution_limits": [6.71,5.48],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "Completeness",
          "value": 99.13
        },
        {
          "type": "Redundancy",
          "value": 19.35
        }
      ]
    },
    {
      "resolution_limits": [9.49,6.71],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "Completeness",
          "value": 99.52
        },
        {
          "type": "Redundancy",
          "value": 18.70
        }
      ]
    },
    {
      "resolution_limits": [41.81,9.49],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "Completeness",
          "value": 97.01
        },
        {
          "type": "Redundancy",
          "value": 17.29
        }
      ]
    }
  ]

}
  

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


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