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

Data quality metrics extracted from 7vvh.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": "6d2f88b423186cc9c5b5a40e7b5cfe41",
  "space_group_name": "P 21 2 21",
  "unit_cell": {
    "a": 40.775,
    "b": 63.882,
    "c": 79.417,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.296],
    "number_observations_unique": 9688,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 5.800
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.340,2.300],
      "number_observations_unique": 478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.794
        },
        {
          "type": "R(meas)",
          "value": 0.881
        },
        {
          "type": "R(pim)",
          "value": 0.374
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.846
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.340],
      "number_observations_unique": 474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.626
        },
        {
          "type": "R(meas)",
          "value": 0.691
        },
        {
          "type": "R(pim)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.380],
      "number_observations_unique": 463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.564
        },
        {
          "type": "R(meas)",
          "value": 0.621
        },
        {
          "type": "R(pim)",
          "value": 0.255
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "R(meas)",
          "value": 0.524
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "R(meas)",
          "value": 0.499
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.447
        },
        {
          "type": "R(pim)",
          "value": 0.177
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.590],
      "number_observations_unique": 474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "R(meas)",
          "value": 0.381
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.660],
      "number_observations_unique": 478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.730],
      "number_observations_unique": 469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.278
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.810],
      "number_observations_unique": 491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.900],
      "number_observations_unique": 468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.000],
      "number_observations_unique": 482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.120],
      "number_observations_unique": 470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.260],
      "number_observations_unique": 498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.440],
      "number_observations_unique": 485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.650],
      "number_observations_unique": 484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.930],
      "number_observations_unique": 485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.330],
      "number_observations_unique": 511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.240,4.950],
      "number_observations_unique": 499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.240],
      "number_observations_unique": 559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.296	6.240	2.340
R(merge)	0.0750	0.0560	0.6260
R(meas)	0.0820	0.0630	0.6910
R(pim)	0.0340	0.0270	0.2880
CC(1/2)	-	0.994	0.890
Completeness [%]	99.9	99.3	99.6
Multiplicity	6.1	5.4	5.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.240	0.0560	0.0630	0.0270	0.994	99.3	5.4
6.240	-	4.950	0.0530	0.0570	0.0230	0.997	100.0	6.2
4.950	-	4.330	0.0560	0.0610	0.0250	0.996	100.0	5.7
4.330	-	3.930	0.0610	0.0670	0.0270	0.995	100.0	6.2
3.930	-	3.650	0.0700	0.0760	0.0300	0.997	100.0	6.5
3.650	-	3.440	0.0790	0.0860	0.0340	0.996	100.0	6.6
3.440	-	3.260	0.0990	0.1080	0.0430	0.995	100.0	6.2
3.260	-	3.120	0.1150	0.1260	0.0510	0.990	100.0	5.9
3.120	-	3.000	0.1390	0.1520	0.0620	0.983	100.0	6.2
3.000	-	2.900	0.1570	0.1710	0.0670	0.986	100.0	6.4
2.900	-	2.810	0.2140	0.2340	0.0920	0.981	100.0	6.4
2.810	-	2.730	0.2550	0.2780	0.1090	0.981	100.0	6.5
2.730	-	2.660	0.2960	0.3220	0.1260	0.975	100.0	6.4
2.660	-	2.590	0.3490	0.3810	0.1510	0.985	100.0	6.5
2.590	-	2.530	0.4090	0.4470	0.1770	0.971	100.0	6.3
2.530	-	2.480	0.4540	0.4990	0.2040	0.939	100.0	5.9
2.480	-	2.430	0.4750	0.5240	0.2180	0.955	100.0	5.6
2.430	-	2.380	0.5640	0.6210	0.2550	0.961	99.8	5.6
2.380	-	2.340	0.6260	0.6910	0.2880	0.890	99.6	5.5
2.340	-	2.300	0.7940	0.8810	0.3740	0.846	99.4	5.3