Data quality metrics extracted from 3sk4.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": "6be582270d9b1ea9822aca9ef925a0f0",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 31.213,
    "b": 60.510,
    "c": 38.626,
    "alpha": 90.00,
    "beta": 94.38,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.51,1.85],
    "number_observations_unique": 12309,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0323
      },
      {
        "type": "I/SigI",
        "value": 29.0
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 12.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.850],
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3387
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.010
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "number_observations_unique": 739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2926
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.120
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.920],
      "number_observations_unique": 687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2534
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.720
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.960],
      "number_observations_unique": 749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2020
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.560
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.010],
      "number_observations_unique": 695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1555
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.850
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.670
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations_unique": 671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0904
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.570
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations_unique": 695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0722
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.060
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations_unique": 676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0666
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.410
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.330],
      "number_observations_unique": 631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0534
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.000
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.410],
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0462
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.540
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.510],
      "number_observations_unique": 669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0354
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.630],
      "number_observations_unique": 626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0325
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.860
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.770],
      "number_observations_unique": 634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0249
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.790
        }
      ]
    },
    {
      "resolution_limits": [3.180,2.950],
      "number_observations_unique": 636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0175
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.690
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.180],
      "number_observations_unique": 627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0128
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.820
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.510],
      "number_observations_unique": 620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0104
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.200
        }
      ]
    },
    {
      "resolution_limits": [5.090,4.020],
      "number_observations_unique": 618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.560
        }
      ]
    },
    {
      "resolution_limits": [60.510,5.090],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0085
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 20.140
        }
      ]
    }
  ]

}
  

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


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