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

Data quality metrics extracted from 7kl0.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": "c6e20731dc08a2f7e85d1b78c88725eb",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.989,
    "b": 91.289,
    "c": 92.076,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations": 138059,
    "number_observations_unique": 24614,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.188
      },
      {
        "type": "R(meas)",
        "value": 0.207
      },
      {
        "type": "R(pim)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 4.900
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 5.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 1207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.627
        },
        {
          "type": "R(meas)",
          "value": 0.703
        },
        {
          "type": "R(pim)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.781
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 1199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.611
        },
        {
          "type": "R(meas)",
          "value": 0.680
        },
        {
          "type": "R(pim)",
          "value": 0.295
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.567
        },
        {
          "type": "R(meas)",
          "value": 0.630
        },
        {
          "type": "R(pim)",
          "value": 0.271
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.809
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 1204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "R(meas)",
          "value": 0.603
        },
        {
          "type": "R(pim)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.474
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "R(pim)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 1228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "R(meas)",
          "value": 0.486
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 1199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.428
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 1218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "R(pim)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 1216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.356
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 1224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.305
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 1242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 1225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 1217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 1220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 1253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 1282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 1348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	6.510	2.440
R(merge)	0.1880	0.0940	0.6110
R(meas)	0.2070	0.1050	0.6800
R(pim)	0.0860	0.0460	0.2950
CC(1/2)	-	0.992	0.829
Completeness [%]	99.9	99.3	100.0
Multiplicity	5.6	4.8	5.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.510	0.0940	0.1050	0.0460	0.992	99.3	4.8
6.510	-	5.170	0.1350	0.1490	0.0620	0.985	99.9	5.5
5.170	-	4.520	0.1090	0.1200	0.0500	0.989	99.9	5.7
4.520	-	4.100	0.1080	0.1180	0.0490	0.989	99.9	5.8
4.100	-	3.810	0.1210	0.1330	0.0540	0.990	100.0	5.9
3.810	-	3.580	0.1240	0.1360	0.0560	0.988	100.0	5.9
3.580	-	3.410	0.1400	0.1540	0.0620	0.984	99.9	5.9
3.410	-	3.260	0.1760	0.1930	0.0780	0.978	100.0	5.9
3.260	-	3.130	0.2860	0.3140	0.1260	0.977	99.9	6.0
3.130	-	3.020	0.2380	0.2610	0.1060	0.970	100.0	6.0
3.020	-	2.930	0.2770	0.3050	0.1250	0.958	100.0	5.8
2.930	-	2.850	0.3230	0.3560	0.1470	0.948	100.0	5.8
2.850	-	2.770	0.3720	0.4090	0.1690	0.933	100.0	5.7
2.770	-	2.700	0.3880	0.4280	0.1790	0.921	100.0	5.6
2.700	-	2.640	0.4400	0.4860	0.2040	0.894	100.0	5.5
2.640	-	2.590	0.4740	0.5260	0.2230	0.877	99.9	5.5
2.590	-	2.530	0.5430	0.6030	0.2580	0.845	100.0	5.4
2.530	-	2.490	0.5670	0.6300	0.2710	0.809	100.0	5.3
2.490	-	2.440	0.6110	0.6800	0.2950	0.829	100.0	5.2
2.440	-	2.400	0.6270	0.7030	0.3120	0.781	99.5	4.9