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

Data quality metrics extracted from 7jin.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": "834a3c8255d08579ea9afdbba8c5b477",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 112.594,
    "b": 112.594,
    "c": 51.860,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.900],
    "number_observations_unique": 5331,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "R(meas)",
        "value": 0.168
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 8.900
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 10.000
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.443
        },
        {
          "type": "R(meas)",
          "value": 1.539
        },
        {
          "type": "R(pim)",
          "value": 0.522
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.671
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.839
        },
        {
          "type": "R(meas)",
          "value": 0.894
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "R(meas)",
          "value": 0.546
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 8.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.060],
      "number_observations_unique": 261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.120],
      "number_observations_unique": 284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.190],
      "number_observations_unique": 249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.300
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.932
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.270],
      "number_observations_unique": 284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.281
        },
        {
          "type": "R(pim)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.350],
      "number_observations_unique": 254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.267
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.440],
      "number_observations_unique": 280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.236
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.540],
      "number_observations_unique": 258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.650],
      "number_observations_unique": 260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.780],
      "number_observations_unique": 283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.940],
      "number_observations_unique": 269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [4.330,4.110],
      "number_observations_unique": 268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 10.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.330],
      "number_observations_unique": 262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.600],
      "number_observations_unique": 266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.960],
      "number_observations_unique": 271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.460],
      "number_observations_unique": 270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [7.860,6.240],
      "number_observations_unique": 261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.860],
      "number_observations_unique": 269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	7.860	2.950
R(merge)	0.1590	0.1360	0.8390
R(meas)	0.1680	0.1440	0.8940
R(pim)	0.0540	0.0480	0.3040
CC(1/2)	1.000	0.939	0.873
Completeness [%]	99.0	98.9	94.6
Multiplicity	10.0	10.4	7.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.860	0.1360	0.1440	0.0480	0.939	98.9	10.4
7.860	-	6.240	0.1270	0.1340	0.0430	0.972	98.5	9.8
6.240	-	5.460	0.1370	0.1450	0.0450	0.976	98.2	10.6
5.460	-	4.960	0.1400	0.1470	0.0450	0.983	100.0	10.8
4.960	-	4.600	0.1720	0.1820	0.0580	0.973	99.6	9.6
4.600	-	4.330	0.1770	0.1860	0.0570	0.976	100.0	10.6
4.330	-	4.110	0.1810	0.1900	0.0590	0.981	99.6	10.9
4.110	-	3.940	0.1970	0.2080	0.0640	0.967	100.0	10.6
3.940	-	3.780	0.2120	0.2230	0.0680	0.964	100.0	10.8
3.780	-	3.650	0.2110	0.2220	0.0700	0.985	99.2	9.6
3.650	-	3.540	0.2200	0.2330	0.0730	0.985	99.6	9.8
3.540	-	3.440	0.2230	0.2360	0.0750	0.986	100.0	10.2
3.440	-	3.350	0.2520	0.2670	0.0870	0.968	100.0	10.3
3.350	-	3.270	0.2630	0.2810	0.0940	0.939	98.3	10.3
3.270	-	3.190	0.2820	0.3000	0.1000	0.932	100.0	10.2
3.190	-	3.120	0.2900	0.3090	0.1050	0.956	100.0	10.2
3.120	-	3.060	0.3370	0.3550	0.1110	0.981	100.0	10.1
3.060	-	3.000	0.5160	0.5460	0.1780	0.953	96.4	8.8
3.000	-	2.950	0.8390	0.8940	0.3040	0.873	94.6	7.8
2.950	-	2.900	1.4430	1.5390	0.5220	0.671	96.4	7.6