Data quality metrics extracted from 4kwx.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": "506e57a4ac754e3a73af0da188eca21d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 34.41,
    "b": 34.49,
    "c": 34.69,
    "alpha": 101.28,
    "beta": 103.21,
    "gamma": 103.81
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.57,1.3],
    "number_observations_unique": 31546,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.03
      },
      {
        "type": "Completeness",
        "value": 87.86
      },
      {
        "type": "Redundancy",
        "value": 1.77
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.34,1.3],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.28
        },
        {
          "type": "I/SigI",
          "value": 2.31
        },
        {
          "type": "Completeness",
          "value": 87.88
        },
        {
          "type": "Redundancy",
          "value": 1.74
        }
      ]
    },
    {
      "resolution_limits": [1.39,1.34],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.21
        },
        {
          "type": "I/SigI",
          "value": 3.08
        },
        {
          "type": "Completeness",
          "value": 88.4
        },
        {
          "type": "Redundancy",
          "value": 1.83
        }
      ]
    },
    {
      "resolution_limits": [1.43,1.39],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.17
        },
        {
          "type": "I/SigI",
          "value": 3.85
        },
        {
          "type": "Completeness",
          "value": 87.96
        },
        {
          "type": "Redundancy",
          "value": 1.77
        }
      ]
    },
    {
      "resolution_limits": [1.49,1.43],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.14
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 87.8
        },
        {
          "type": "Redundancy",
          "value": 1.69
        }
      ]
    },
    {
      "resolution_limits": [1.55,1.49],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1
        },
        {
          "type": "I/SigI",
          "value": 6.69
        },
        {
          "type": "Completeness",
          "value": 86.64
        },
        {
          "type": "Redundancy",
          "value": 1.73
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "I/SigI",
          "value": 9.45
        },
        {
          "type": "Completeness",
          "value": 86.99
        },
        {
          "type": "Redundancy",
          "value": 1.84
        }
      ]
    },
    {
      "resolution_limits": [1.7,1.62],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 12.08
        },
        {
          "type": "Completeness",
          "value": 87.19
        },
        {
          "type": "Redundancy",
          "value": 1.81
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.7],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "I/SigI",
          "value": 10.59
        },
        {
          "type": "Completeness",
          "value": 85.37
        },
        {
          "type": "Redundancy",
          "value": 1.76
        }
      ]
    },
    {
      "resolution_limits": [1.9,1.79],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 14.89
        },
        {
          "type": "Completeness",
          "value": 88.02
        },
        {
          "type": "Redundancy",
          "value": 1.7
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.9],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 15.95
        },
        {
          "type": "Completeness",
          "value": 89.37
        },
        {
          "type": "Redundancy",
          "value": 1.77
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.03],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 16.3
        },
        {
          "type": "Completeness",
          "value": 91.26
        },
        {
          "type": "Redundancy",
          "value": 1.83
        }
      ]
    },
    {
      "resolution_limits": [2.4,2.19],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 16.74
        },
        {
          "type": "Completeness",
          "value": 90.28
        },
        {
          "type": "Redundancy",
          "value": 1.77
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.4],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 16.96
        },
        {
          "type": "Completeness",
          "value": 89.86
        },
        {
          "type": "Redundancy",
          "value": 1.71
        }
      ]
    },
    {
      "resolution_limits": [3.1,2.68],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 17.12
        },
        {
          "type": "Completeness",
          "value": 90
        },
        {
          "type": "Redundancy",
          "value": 1.75
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.1],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 15.06
        },
        {
          "type": "Completeness",
          "value": 84.05
        },
        {
          "type": "Redundancy",
          "value": 1.85
        }
      ]
    },
    {
      "resolution_limits": [5.37,3.79],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 21.48
        },
        {
          "type": "Completeness",
          "value": 89.12
        },
        {
          "type": "Redundancy",
          "value": 1.68
        }
      ]
    },
    {
      "resolution_limits": [32.57,5.37],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 18.61
        },
        {
          "type": "Completeness",
          "value": 93.99
        },
        {
          "type": "Redundancy",
          "value": 1.83
        }
      ]
    }
  ]

}
  

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


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