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

Data quality metrics extracted from 5fb0.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": "d95d3e34fefa048485e573d8e71d39b6",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 83.830,
    "b": 99.160,
    "c": 53.716,
    "alpha": 90.00,
    "beta": 93.17,
    "gamma": 90.00
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.700],
    "number_observations": 67541,
    "number_observations_unique": 12044,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.136
      },
      {
        "type": "R(meas)",
        "value": 0.151
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 5.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.725
        },
        {
          "type": "R(meas)",
          "value": 0.800
        },
        {
          "type": "R(pim)",
          "value": 0.336
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.645
        },
        {
          "type": "R(meas)",
          "value": 0.712
        },
        {
          "type": "R(pim)",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.857
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "R(meas)",
          "value": 0.696
        },
        {
          "type": "R(pim)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "R(meas)",
          "value": 0.630
        },
        {
          "type": "R(pim)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.520
        },
        {
          "type": "R(meas)",
          "value": 0.574
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(meas)",
          "value": 0.476
        },
        {
          "type": "R(pim)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.378
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "R(pim)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations_unique": 605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.220
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.030],
      "number_observations_unique": 601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.290],
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.620],
      "number_observations_unique": 601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.080],
      "number_observations_unique": 613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.320,5.810],
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.320],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "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	2.800
High resolution limit [Å]	2.700	7.320	2.750
R(merge)	0.1360	0.0560	0.6450
R(meas)	0.1510	0.0620	0.7120
R(pim)	0.0640	0.0260	0.3000
CC(1/2)	-	0.996	0.857
Completeness [%]	99.9	98.7	99.8
Multiplicity	5.6	5.4	5.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.320	0.0560	0.0620	0.0260	0.996	98.7	5.4
7.320	-	5.810	0.0690	0.0760	0.0320	0.997	100.0	5.7
5.810	-	5.080	0.0710	0.0790	0.0340	0.996	99.8	5.4
5.080	-	4.620	0.0750	0.0820	0.0350	0.996	100.0	5.5
4.620	-	4.290	0.0840	0.0930	0.0400	0.995	99.8	5.4
4.290	-	4.030	0.1010	0.1120	0.0480	0.995	99.8	5.5
4.030	-	3.830	0.1110	0.1230	0.0520	0.994	99.8	5.6
3.830	-	3.660	0.1160	0.1290	0.0550	0.994	100.0	5.6
3.660	-	3.520	0.1320	0.1460	0.0610	0.993	100.0	5.7
3.520	-	3.400	0.1680	0.1860	0.0780	0.988	100.0	5.6
3.400	-	3.300	0.1990	0.2200	0.0920	0.986	100.0	5.7
3.300	-	3.200	0.2670	0.2940	0.1230	0.970	99.8	5.7
3.200	-	3.120	0.3070	0.3390	0.1430	0.964	100.0	5.6
3.120	-	3.040	0.3420	0.3780	0.1580	0.971	100.0	5.7
3.040	-	2.970	0.4300	0.4760	0.2000	0.944	99.8	5.6
2.970	-	2.910	0.5200	0.5740	0.2410	0.924	100.0	5.7
2.910	-	2.850	0.5700	0.6300	0.2650	0.905	100.0	5.7
2.850	-	2.800	0.6310	0.6960	0.2920	0.883	100.0	5.7
2.800	-	2.750	0.6450	0.7120	0.3000	0.857	99.8	5.6
2.750	-	2.700	0.7250	0.8000	0.3360	0.875	100.0	5.7