Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

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):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	60.510	60.510	1.920
High resolution limit [Å]	1.850	5.090	1.880
R(merge)	0.0323	0.0085	0.2926
Completeness [%]	100.0	99.5	100.0
Multiplicity	12.5	20.1	5.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
60.510	-	5.090	0.0085	99.5	20.1
5.090	-	4.020	0.0092	100.0	18.6
4.020	-	3.510	0.0104	100.0	18.2
3.510	-	3.180	0.0128	100.0	17.8
3.180	-	2.950	0.0175	100.0	16.7
2.950	-	2.770	0.0249	100.0	15.8
2.770	-	2.630	0.0325	100.0	14.9
2.630	-	2.510	0.0354	100.0	14.1
2.510	-	2.410	0.0462	100.0	13.5
2.410	-	2.330	0.0534	100.0	13.0
2.330	-	2.250	0.0666	100.0	12.4
2.250	-	2.180	0.0722	100.0	13.1
2.180	-	2.120	0.0904	100.0	11.6
2.120	-	2.060	0.1086	100.0	9.7
2.060	-	2.010	0.1555	100.0	7.9
2.010	-	1.960	0.2020	100.0	6.6
1.960	-	1.920	0.2534	100.0	5.7
1.920	-	1.880	0.2926	100.0	5.1
1.880	-	1.850	0.3387	100.0	5.0