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

Data quality metrics extracted from 6ocf.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": "2b58f23187f74248591bdf91d41b5ea3",
  "space_group_name": "I 41 2 2",
  "unit_cell": {
    "a": 100.558,
    "b": 100.558,
    "c": 206.730,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations_unique": 48368,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "R(meas)",
        "value": 0.090
      },
      {
        "type": "R(pim)",
        "value": 0.018
      },
      {
        "type": "I/SigI",
        "value": 42.8
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 24.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 1476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.568
        },
        {
          "type": "R(meas)",
          "value": 2.625
        },
        {
          "type": "R(pim)",
          "value": 0.528
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 20.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.547
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 1513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.346
        },
        {
          "type": "R(meas)",
          "value": 2.397
        },
        {
          "type": "R(pim)",
          "value": 0.478
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 21.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.605
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 1511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.941
        },
        {
          "type": "R(meas)",
          "value": 1.984
        },
        {
          "type": "R(pim)",
          "value": 0.399
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 22.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.691
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 1519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.627
        },
        {
          "type": "R(meas)",
          "value": 1.661
        },
        {
          "type": "R(pim)",
          "value": 0.327
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 23.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.806
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 1556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.411
        },
        {
          "type": "R(meas)",
          "value": 1.440
        },
        {
          "type": "R(pim)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 23.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 1541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.094
        },
        {
          "type": "R(meas)",
          "value": 1.117
        },
        {
          "type": "R(pim)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 24.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.910
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 1522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.937
        },
        {
          "type": "R(meas)",
          "value": 0.956
        },
        {
          "type": "R(pim)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 1545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.758
        },
        {
          "type": "R(meas)",
          "value": 0.776
        },
        {
          "type": "R(pim)",
          "value": 0.162
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 22.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.490],
      "number_observations_unique": 1558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.644
        },
        {
          "type": "R(meas)",
          "value": 0.657
        },
        {
          "type": "R(pim)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations_unique": 1544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 1550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "R(meas)",
          "value": 0.360
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 26.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 1556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 26.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 1542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 26.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 1571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations_unique": 1550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 23.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.330],
      "number_observations_unique": 1585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 1569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 1592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.520],
      "number_observations_unique": 1615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 24.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.700],
      "number_observations_unique": 1721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 24.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	5.700	2.140
R(merge)	0.0880	0.0410	2.3460
R(meas)	0.0900	0.0420	2.3970
R(pim)	0.0180	0.0090	0.4780
CC(1/2)	-	0.999	0.605
Completeness [%]	99.6	99.7	97.9
Multiplicity	24.5	24.4	21.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.700	0.0410	0.0420	0.0090	0.999	99.7	24.4
5.700	-	4.520	0.0510	0.0520	0.0100	0.999	99.9	24.8
4.520	-	3.950	0.0560	0.0570	0.0110	0.999	100.0	25.5
3.950	-	3.590	0.0700	0.0710	0.0140	0.999	100.0	26.7
3.590	-	3.330	0.0870	0.0890	0.0170	0.998	100.0	27.2
3.330	-	3.140	0.1150	0.1180	0.0240	0.997	99.8	23.8
3.140	-	2.980	0.1530	0.1560	0.0310	0.997	100.0	25.3
2.980	-	2.850	0.2020	0.2050	0.0400	0.995	99.9	26.1
2.850	-	2.740	0.2830	0.2880	0.0550	0.993	99.9	26.3
2.740	-	2.650	0.3540	0.3600	0.0690	0.990	99.9	26.3
2.650	-	2.560	0.5160	0.5260	0.1000	0.980	100.0	26.4
2.560	-	2.490	0.6440	0.6570	0.1290	0.968	100.0	25.2
2.490	-	2.420	0.7580	0.7760	0.1620	0.957	99.9	22.5
2.420	-	2.370	0.9370	0.9560	0.1900	0.939	100.0	24.4
2.370	-	2.310	1.0940	1.1170	0.2210	0.910	99.9	24.0
2.310	-	2.260	1.4110	1.4400	0.2850	0.839	99.8	23.4
2.260	-	2.220	1.6270	1.6610	0.3270	0.806	99.3	23.1
2.220	-	2.180	1.9410	1.9840	0.3990	0.691	99.0	22.1
2.180	-	2.140	2.3460	2.3970	0.4780	0.605	97.9	21.3
2.140	-	2.100	2.5680	2.6250	0.5280	0.547	97.0	20.4