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

Data quality metrics extracted from 8tfh.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": "fe4b180ed0cee5f8851c81a83db92abe",
  "space_group_name": "I 41 2 2",
  "unit_cell": {
    "a": 139.358,
    "b": 139.358,
    "c": 444.613,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.29],
    "number_observations_unique": 32952,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 1.9
      },
      {
        "type": "Completeness",
        "value": 97.4
      },
      {
        "type": "Redundancy",
        "value": 7.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.44
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.36,3.30],
      "number_observations_unique": 1590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.838
        },
        {
          "type": "R(meas)",
          "value": 1.995
        },
        {
          "type": "R(pim)",
          "value": 0.755
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.298
        }
      ]
    },
    {
      "resolution_limits": [3.42,3.36],
      "number_observations_unique": 1598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.609
        },
        {
          "type": "R(meas)",
          "value": 2.824
        },
        {
          "type": "R(pim)",
          "value": 1.051
        },
        {
          "type": "Completeness",
          "value": 96.0
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.329
        }
      ]
    },
    {
      "resolution_limits": [3.48,3.42],
      "number_observations_unique": 1621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.731
        },
        {
          "type": "R(meas)",
          "value": 6.186
        },
        {
          "type": "R(pim)",
          "value": 2.258
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.388
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.48],
      "number_observations_unique": 1598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.415
        },
        {
          "type": "R(meas)",
          "value": 3.672
        },
        {
          "type": "R(pim)",
          "value": 1.306
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.377
        }
      ]
    },
    {
      "resolution_limits": [3.63,3.55],
      "number_observations_unique": 1595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.359
        },
        {
          "type": "R(meas)",
          "value": 1.456
        },
        {
          "type": "R(pim)",
          "value": 0.505
        },
        {
          "type": "Completeness",
          "value": 96.4
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.545
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.63],
      "number_observations_unique": 1601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.879
        },
        {
          "type": "R(meas)",
          "value": 0.940
        },
        {
          "type": "R(pim)",
          "value": 0.321
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.595
        }
      ]
    },
    {
      "resolution_limits": [3.81,3.72],
      "number_observations_unique": 1588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.936
        },
        {
          "type": "R(meas)",
          "value": 0.998
        },
        {
          "type": "R(pim)",
          "value": 0.335
        },
        {
          "type": "Completeness",
          "value": 95.5
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.626
        }
      ]
    },
    {
      "resolution_limits": [3.91,3.81],
      "number_observations_unique": 1603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.032
        },
        {
          "type": "R(meas)",
          "value": 5.380
        },
        {
          "type": "R(pim)",
          "value": 1.837
        },
        {
          "type": "Completeness",
          "value": 96.5
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.694
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.91],
      "number_observations_unique": 1596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1
        },
        {
          "type": "R(meas)",
          "value": 0.1
        },
        {
          "type": "R(pim)",
          "value": 0.1
        },
        {
          "type": "Completeness",
          "value": 94.9
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.755
        }
      ]
    },
    {
      "resolution_limits": [4.16,4.03],
      "number_observations_unique": 1603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.615
        },
        {
          "type": "R(meas)",
          "value": 6.008
        },
        {
          "type": "R(pim)",
          "value": 2.061
        },
        {
          "type": "Completeness",
          "value": 96.0
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.803
        }
      ]
    },
    {
      "resolution_limits": [4.31,4.16],
      "number_observations_unique": 1606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.016
        },
        {
          "type": "R(meas)",
          "value": 1.088
        },
        {
          "type": "R(pim)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 95.4
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [4.48,4.31],
      "number_observations_unique": 1631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "R(meas)",
          "value": 0.509
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 97.0
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [4.68,4.48],
      "number_observations_unique": 1638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.921
        },
        {
          "type": "R(meas)",
          "value": 0.990
        },
        {
          "type": "R(pim)",
          "value": 0.353
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [4.93,4.68],
      "number_observations_unique": 1655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.841
        },
        {
          "type": "R(meas)",
          "value": 0.907
        },
        {
          "type": "R(pim)",
          "value": 0.328
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [5.24,4.93],
      "number_observations_unique": 1691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.622
        },
        {
          "type": "R(meas)",
          "value": 0.671
        },
        {
          "type": "R(pim)",
          "value": 0.245
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [5.64,5.24],
      "number_observations_unique": 1706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "R(meas)",
          "value": 0.554
        },
        {
          "type": "R(pim)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 7.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.911
        }
      ]
    },
    {
      "resolution_limits": [6.21,5.64],
      "number_observations_unique": 1705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.480
        },
        {
          "type": "R(meas)",
          "value": 0.509
        },
        {
          "type": "R(pim)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [7.10,6.21],
      "number_observations_unique": 1736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.450
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [8.94,7.10],
      "number_observations_unique": 1757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [50.00,8.94],
      "number_observations_unique": 1834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 11.2
        },
        {
          "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	3.420
High resolution limit [Å]	3.290	8.940	3.360
R(merge)	-	0.1000	2.6090
R(meas)	-	0.1050	2.8240
R(pim)	-	0.0310	1.0510
CC(1/2)	0.440	0.997	0.329
Completeness [%]	97.4	98.0	96.0
Multiplicity	7.5	11.2	6.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.940	0.1000	0.1050	0.0310	0.997	98.0	11.2
8.940	-	7.100	0.2340	0.2450	0.0720	0.985	100.0	11.5
7.100	-	6.210	0.4270	0.4500	0.1370	0.926	100.0	10.5
6.210	-	5.640	0.4800	0.5090	0.1680	0.905	100.0	9.0
5.640	-	5.240	0.5160	0.5540	0.1970	0.911	99.9	7.5
5.240	-	4.930	0.6220	0.6710	0.2450	0.908	99.8	6.8
4.930	-	4.680	0.8410	0.9070	0.3280	0.915	98.9	6.5
4.680	-	4.480	0.9210	0.9900	0.3530	0.902	97.3	6.5
4.480	-	4.310	0.4760	0.5090	0.1760	0.845	97.0	6.5
4.310	-	4.160	1.0160	1.0880	0.3770	0.864	95.4	6.7
4.160	-	4.030	5.6150	6.0080	2.0610	0.803	96.0	6.9
4.030	-	3.910	0.1000	0.1000	0.1000	0.755	94.9	7.0
3.910	-	3.810	5.0320	5.3800	1.8370	0.694	96.5	7.0
3.810	-	3.720	0.9360	0.9980	0.3350	0.626	95.5	7.0
3.720	-	3.630	0.8790	0.9400	0.3210	0.595	95.8	6.9
3.630	-	3.550	1.3590	1.4560	0.5050	0.545	96.4	6.9
3.550	-	3.480	3.4150	3.6720	1.3060	0.377	96.8	6.6
3.480	-	3.420	5.7310	6.1860	2.2580	0.388	97.4	6.3
3.420	-	3.360	2.6090	2.8240	1.0510	0.329	96.0	6.3
3.360	-	3.300	1.8380	1.9950	0.7550	0.298	96.8	6.0