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

Data quality metrics extracted from 5c6u.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": "92c942a1f1fa816f0f30cc136b04ac13",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 143.341,
    "b": 64.788,
    "c": 51.175,
    "alpha": 90.00,
    "beta": 101.86,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.830],
    "number_observations": 146991,
    "number_observations_unique": 40320,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "R(meas)",
        "value": 0.112
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 8.800
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 1853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "R(meas)",
          "value": 0.619
        },
        {
          "type": "R(pim)",
          "value": 0.355
        },
        {
          "type": "I/SigI",
          "value": 1.97
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.741
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "R(meas)",
          "value": 0.554
        },
        {
          "type": "R(pim)",
          "value": 0.306
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 1975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "R(meas)",
          "value": 0.516
        },
        {
          "type": "R(pim)",
          "value": 0.279
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.807
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 2048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "R(meas)",
          "value": 0.391
        },
        {
          "type": "R(pim)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 1993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.325
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.010],
      "number_observations_unique": 2011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.060],
      "number_observations_unique": 2019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations_unique": 2015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.170],
      "number_observations_unique": 2040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.183
        },
        {
          "type": "R(pim)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.230],
      "number_observations_unique": 2004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations_unique": 2001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 2019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.480],
      "number_observations_unique": 2031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.600],
      "number_observations_unique": 2022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.730],
      "number_observations_unique": 2034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.900],
      "number_observations_unique": 2004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.130],
      "number_observations_unique": 2052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.440],
      "number_observations_unique": 2038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.970,3.940],
      "number_observations_unique": 2042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.970],
      "number_observations_unique": 2087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.830	4.970	1.860
R(merge)	0.0960	0.0560	0.4590
R(meas)	0.1120	0.0650	0.5540
R(pim)	0.0580	0.0330	0.3060
CC(1/2)	-	0.996	0.774
Completeness [%]	99.6	99.4	99.5
Multiplicity	3.6	3.6	3.1

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.970	0.0560	0.0650	0.0330	0.996	99.4	3.6
4.970	-	3.940	0.0520	0.0610	0.0320	0.996	99.9	3.6
3.940	-	3.440	0.0640	0.0750	0.0380	0.993	100.0	3.7
3.440	-	3.130	0.0670	0.0780	0.0400	0.994	100.0	3.7
3.130	-	2.900	0.0760	0.0890	0.0460	0.991	100.0	3.8
2.900	-	2.730	0.0880	0.1030	0.0520	0.990	100.0	3.8
2.730	-	2.600	0.1010	0.1170	0.0600	0.987	100.0	3.8
2.600	-	2.480	0.1120	0.1300	0.0670	0.983	100.0	3.8
2.480	-	2.390	0.1240	0.1440	0.0740	0.980	100.0	3.8
2.390	-	2.310	0.1330	0.1550	0.0790	0.978	100.0	3.8
2.310	-	2.230	0.1500	0.1740	0.0890	0.976	100.0	3.8
2.230	-	2.170	0.1570	0.1830	0.0940	0.977	100.0	3.8
2.170	-	2.110	0.1830	0.2130	0.1090	0.970	100.0	3.8
2.110	-	2.060	0.2170	0.2530	0.1300	0.950	100.0	3.8
2.060	-	2.010	0.2400	0.2800	0.1430	0.949	100.0	3.8
2.010	-	1.970	0.2790	0.3250	0.1660	0.921	100.0	3.8
1.970	-	1.930	0.3340	0.3910	0.2020	0.904	100.0	3.7
1.930	-	1.900	0.4330	0.5160	0.2790	0.807	100.0	3.3
1.900	-	1.860	0.4590	0.5540	0.3060	0.774	99.5	3.1
1.860	-	1.830	0.5030	0.6190	0.3550	0.741	93.4	2.8