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

Data quality metrics extracted from 6nkx.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": "570fa0766b505bc2c4da1878c03d48af",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.516,
    "b": 79.884,
    "c": 55.200,
    "alpha": 90.00,
    "beta": 107.99,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.980],
    "number_observations": 84760,
    "number_observations_unique": 28079,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "R(meas)",
        "value": 0.080
      },
      {
        "type": "R(pim)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 11.500
      },
      {
        "type": "Completeness",
        "value": 96.400
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.010,1.980],
      "number_observations_unique": 966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "R(meas)",
          "value": 0.673
        },
        {
          "type": "R(pim)",
          "value": 0.441
        },
        {
          "type": "Completeness",
          "value": 65.900
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.711
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "R(meas)",
          "value": 0.573
        },
        {
          "type": "R(pim)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 77.900
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 1284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.494
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.764
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.090],
      "number_observations_unique": 1392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.411
        },
        {
          "type": "R(pim)",
          "value": 0.242
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.130],
      "number_observations_unique": 1452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.336
        },
        {
          "type": "R(pim)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.180],
      "number_observations_unique": 1444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.298
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.230],
      "number_observations_unique": 1459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.290],
      "number_observations_unique": 1447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.350],
      "number_observations_unique": 1478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 1451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.490],
      "number_observations_unique": 1422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.879
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations_unique": 1453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations_unique": 1476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations_unique": 1465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.960],
      "number_observations_unique": 1438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.140],
      "number_observations_unique": 1456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations_unique": 1459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations_unique": 1466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.260],
      "number_observations_unique": 1456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.370],
      "number_observations_unique": 1496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	1.980	5.370	2.010
R(merge)	0.0670	0.0410	0.4380
R(meas)	0.0800	0.0500	0.5730
R(pim)	0.0440	0.0280	0.3640
CC(1/2)	-	0.997	0.774
Completeness [%]	96.4	99.1	77.9
Multiplicity	3.0	3.1	1.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.370	0.0410	0.0500	0.0280	0.997	99.1	3.1
5.370	-	4.260	0.0460	0.0540	0.0290	0.995	99.5	3.3
4.260	-	3.730	0.0410	0.0490	0.0260	0.997	99.1	3.4
3.730	-	3.390	0.0490	0.0580	0.0310	0.995	100.0	3.4
3.390	-	3.140	0.0540	0.0640	0.0340	0.995	100.0	3.4
3.140	-	2.960	0.0740	0.0880	0.0470	0.993	99.9	3.4
2.960	-	2.810	0.0800	0.0950	0.0510	0.993	99.9	3.4
2.810	-	2.690	0.1030	0.1220	0.0660	0.987	100.0	3.4
2.690	-	2.580	0.1240	0.1480	0.0800	0.981	100.0	3.3
2.580	-	2.490	0.1600	0.1930	0.1060	0.879	100.0	3.3
2.490	-	2.420	0.1660	0.1990	0.1090	0.970	100.0	3.2
2.420	-	2.350	0.1760	0.2120	0.1170	0.961	100.0	3.1
2.350	-	2.290	0.1930	0.2330	0.1300	0.947	99.9	3.1
2.290	-	2.230	0.2330	0.2820	0.1570	0.931	100.0	3.0
2.230	-	2.180	0.2460	0.2980	0.1660	0.905	99.8	3.0
2.180	-	2.130	0.2750	0.3360	0.1900	0.888	99.9	2.8
2.130	-	2.090	0.3290	0.4110	0.2420	0.819	97.2	2.4
2.090	-	2.050	0.3850	0.4940	0.3030	0.764	88.8	2.0
2.050	-	2.010	0.4380	0.5730	0.3640	0.774	77.9	1.8
2.010	-	1.980	0.5030	0.6730	0.4410	0.711	65.9	1.6