Data quality metrics extracted from 5kd9.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": "664b95ad0673889459c3cc9ab9dac40a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.951,
    "b": 81.654,
    "c": 58.795,
    "alpha": 90.00,
    "beta": 110.97,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.780],
    "number_observations": 312822,
    "number_observations_unique": 45200,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 8.100
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 6.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.674
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.810],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.591
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.840],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.920],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.240],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.660],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.040],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.350],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [4.830,3.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    }
  ]

}
  

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


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