Data quality metrics extracted from 3ktd.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": "92b6598803b767be57cd2da6daae7b4a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 99.322,
    "b": 107.230,
    "c": 146.915,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97947,0.97883],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.527,2.60],
    "number_observations_unique": 48978,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 11.600
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.67,2.60],
      "number_observations": 14957,
      "number_observations_unique": 3564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.775
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.67],
      "number_observations": 14549,
      "number_observations_unique": 3464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.625
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.74],
      "number_observations": 14245,
      "number_observations_unique": 3404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.82],
      "number_observations": 13870,
      "number_observations_unique": 3308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.460
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.91],
      "number_observations": 13429,
      "number_observations_unique": 3206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.11,3.00],
      "number_observations": 12929,
      "number_observations_unique": 3087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.22,3.11],
      "number_observations": 12525,
      "number_observations_unique": 2997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.36,3.22],
      "number_observations": 12039,
      "number_observations_unique": 2877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.51,3.36],
      "number_observations": 11541,
      "number_observations_unique": 2762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.68,3.51],
      "number_observations": 11136,
      "number_observations_unique": 2665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.68],
      "number_observations": 10483,
      "number_observations_unique": 2523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.88],
      "number_observations": 9955,
      "number_observations_unique": 2399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [4.39,4.11],
      "number_observations": 9263,
      "number_observations_unique": 2248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [4.75,4.39],
      "number_observations": 8733,
      "number_observations_unique": 2137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 11.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [5.20,4.75],
      "number_observations": 8027,
      "number_observations_unique": 1959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [5.81,5.20],
      "number_observations": 7208,
      "number_observations_unique": 1767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [6.71,5.81],
      "number_observations": 6420,
      "number_observations_unique": 1588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 10.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [8.22,6.71],
      "number_observations": 5384,
      "number_observations_unique": 1357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 12.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [11.63,8.22],
      "number_observations": 4089,
      "number_observations_unique": 1068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 11.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [29.53,11.63],
      "number_observations": 2093,
      "number_observations_unique": 598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 94.20
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    }
  ]

}
  

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


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