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

Data quality metrics extracted from 7kq2.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": "ffbe45a23cc3234af630dbadffa157ab",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 54.898,
    "b": 54.898,
    "c": 333.279,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.970],
    "number_observations": 661695,
    "number_observations_unique": 22490,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.171
      },
      {
        "type": "R(meas)",
        "value": 0.174
      },
      {
        "type": "R(pim)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 3.600
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 29.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.970],
      "number_observations_unique": 1058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.972
        },
        {
          "type": "R(meas)",
          "value": 0.987
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    },
    {
      "resolution_limits": [2.040,2.000],
      "number_observations_unique": 1101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.926
        },
        {
          "type": "R(meas)",
          "value": 0.941
        },
        {
          "type": "R(pim)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.040],
      "number_observations_unique": 1072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.794
        },
        {
          "type": "R(meas)",
          "value": 0.807
        },
        {
          "type": "R(pim)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.080],
      "number_observations_unique": 1097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.761
        },
        {
          "type": "R(meas)",
          "value": 0.774
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 30.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.120],
      "number_observations_unique": 1090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.568
        },
        {
          "type": "R(meas)",
          "value": 0.579
        },
        {
          "type": "R(pim)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 27.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.170],
      "number_observations_unique": 1069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "R(meas)",
          "value": 0.539
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.220],
      "number_observations_unique": 1113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.768
        },
        {
          "type": "R(meas)",
          "value": 0.781
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.270],
      "number_observations_unique": 1066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.436
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 31.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.340],
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.370
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 31.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.400],
      "number_observations_unique": 1107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "R(meas)",
          "value": 0.340
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.480],
      "number_observations_unique": 1098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "R(meas)",
          "value": 0.308
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.570],
      "number_observations_unique": 1108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.670],
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 26.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.800],
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.940],
      "number_observations_unique": 1133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.130],
      "number_observations_unique": 1151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.370],
      "number_observations_unique": 1149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 28.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.240,3.710],
      "number_observations_unique": 1168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 24.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.350,4.240],
      "number_observations_unique": 1209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.350],
      "number_observations_unique": 1368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 28.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.040
High resolution limit [Å]	1.970	5.350	2.000
R(merge)	0.1710	0.0840	0.9260
R(meas)	0.1740	0.0860	0.9410
R(pim)	0.0320	0.0160	0.1640
CC(1/2)	-	0.998	0.925
Completeness [%]	99.9	99.8	100.0
Multiplicity	29.4	28.1	30.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.350	0.0840	0.0860	0.0160	0.998	99.8	28.1
5.350	-	4.240	0.0980	0.1000	0.0180	0.998	100.0	29.9
4.240	-	3.710	0.1230	0.1250	0.0250	0.997	99.7	24.6
3.710	-	3.370	0.1750	0.1780	0.0330	0.993	100.0	28.4
3.370	-	3.130	0.1470	0.1490	0.0280	0.996	100.0	29.6
3.130	-	2.940	0.1670	0.1700	0.0310	0.995	100.0	30.4
2.940	-	2.800	0.1950	0.1980	0.0370	0.991	100.0	29.2
2.800	-	2.670	0.2330	0.2370	0.0460	0.988	99.7	26.6
2.670	-	2.570	0.2800	0.2850	0.0510	0.989	100.0	29.8
2.570	-	2.480	0.3020	0.3080	0.0560	0.986	100.0	30.2
2.480	-	2.400	0.3340	0.3400	0.0610	0.986	100.0	30.5
2.400	-	2.340	0.3630	0.3700	0.0660	0.983	100.0	31.0
2.340	-	2.270	0.4290	0.4360	0.0770	0.982	100.0	31.7
2.270	-	2.220	0.7680	0.7810	0.1390	0.927	100.0	29.3
2.220	-	2.170	0.5300	0.5390	0.0980	0.967	100.0	29.5
2.170	-	2.120	0.5680	0.5790	0.1080	0.954	99.9	27.4
2.120	-	2.080	0.7610	0.7740	0.1370	0.953	99.8	30.0
2.080	-	2.040	0.7940	0.8070	0.1430	0.920	100.0	30.3
2.040	-	2.000	0.9260	0.9410	0.1640	0.925	100.0	30.8
2.000	-	1.970	0.9720	0.9870	0.1700	0.906	100.0	32.0