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

Data quality metrics extracted from 6obc.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": "04991acdeff02023fe41c4b276c2a75a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 38.748,
    "b": 47.197,
    "c": 58.430,
    "alpha": 100.25,
    "beta": 97.30,
    "gamma": 109.71
  },
  "wavelengths": [0.97700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.760],
    "number_observations": 70534,
    "number_observations_unique": 35851,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "R(meas)",
        "value": 0.096
      },
      {
        "type": "R(pim)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 6.000
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 2.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.790,1.760],
      "number_observations_unique": 1717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.646
        },
        {
          "type": "R(meas)",
          "value": 0.914
        },
        {
          "type": "R(pim)",
          "value": 0.646
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.647
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.790],
      "number_observations_unique": 1809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.638
        },
        {
          "type": "R(meas)",
          "value": 0.902
        },
        {
          "type": "R(pim)",
          "value": 0.638
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.703
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.820],
      "number_observations_unique": 1749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.575
        },
        {
          "type": "R(meas)",
          "value": 0.814
        },
        {
          "type": "R(pim)",
          "value": 0.575
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.722
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 1808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "R(meas)",
          "value": 0.651
        },
        {
          "type": "R(pim)",
          "value": 0.461
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.900],
      "number_observations_unique": 1759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "R(meas)",
          "value": 0.528
        },
        {
          "type": "R(pim)",
          "value": 0.374
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.940],
      "number_observations_unique": 1763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "R(meas)",
          "value": 0.430
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.980],
      "number_observations_unique": 1787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "R(meas)",
          "value": 0.354
        },
        {
          "type": "R(pim)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.030],
      "number_observations_unique": 1785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.296
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.090],
      "number_observations_unique": 1810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.150],
      "number_observations_unique": 1769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.224
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.220],
      "number_observations_unique": 1790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.300],
      "number_observations_unique": 1812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.390],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.500],
      "number_observations_unique": 1841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.630],
      "number_observations_unique": 1783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.790],
      "number_observations_unique": 1774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.010],
      "number_observations_unique": 1848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.310],
      "number_observations_unique": 1794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.780,3.790],
      "number_observations_unique": 1826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.780],
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "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	1.820
High resolution limit [Å]	1.760	4.780	1.790
R(merge)	0.0680	0.0240	0.6380
R(meas)	0.0960	0.0350	0.9020
R(pim)	0.0680	0.0240	0.6380
CC(1/2)	-	0.997	0.703
Completeness [%]	96.8	99.7	95.5
Multiplicity	2.0	2.0	2.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.780	0.0240	0.0350	0.0240	0.997	99.7	2.0
4.780	-	3.790	0.0220	0.0310	0.0220	0.998	98.4	1.9
3.790	-	3.310	0.0310	0.0430	0.0310	0.997	97.6	1.9
3.310	-	3.010	0.0440	0.0620	0.0440	0.994	98.0	2.0
3.010	-	2.790	0.0610	0.0860	0.0610	0.992	97.2	2.0
2.790	-	2.630	0.0740	0.1040	0.0740	0.989	97.0	2.0
2.630	-	2.500	0.0920	0.1300	0.0920	0.987	97.0	2.0
2.500	-	2.390	0.1110	0.1570	0.1110	0.978	97.2	2.0
2.390	-	2.300	0.1210	0.1720	0.1210	0.975	97.4	2.0
2.300	-	2.220	0.1350	0.1900	0.1350	0.970	96.0	2.0
2.220	-	2.150	0.1580	0.2240	0.1580	0.964	97.4	2.0
2.150	-	2.090	0.1760	0.2490	0.1760	0.954	96.1	2.0
2.090	-	2.030	0.2090	0.2960	0.2090	0.947	97.1	2.0
2.030	-	1.980	0.2500	0.3540	0.2500	0.918	95.9	2.0
1.980	-	1.940	0.3040	0.4300	0.3040	0.884	96.5	2.0
1.940	-	1.900	0.3740	0.5280	0.3740	0.840	94.9	2.0
1.900	-	1.860	0.4610	0.6510	0.4610	0.790	96.1	2.0
1.860	-	1.820	0.5750	0.8140	0.5750	0.722	95.0	2.0
1.820	-	1.790	0.6380	0.9020	0.6380	0.703	95.5	2.0
1.790	-	1.760	0.6460	0.9140	0.6460	0.647	96.4	2.0