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

Data quality metrics extracted from 4xiv.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": "fb2e9c96492fc15dc92712ada909195b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 66.412,
    "b": 131.405,
    "c": 147.041,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.99,2.800],
    "number_observations": 298223,
    "number_observations_unique": 30783,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.135
      },
      {
        "type": "R(meas)",
        "value": 0.143
      },
      {
        "type": "R(pim)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 8.400
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 5.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 2538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.942
        },
        {
          "type": "R(meas)",
          "value": 0.959
        },
        {
          "type": "R(pim)",
          "value": 0.956
        },
        {
          "type": "Completeness",
          "value": 85.500
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.241
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 2622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.879
        },
        {
          "type": "R(meas)",
          "value": 0.941
        },
        {
          "type": "R(pim)",
          "value": 0.921
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.271
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 2845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.863
        },
        {
          "type": "R(meas)",
          "value": 0.976
        },
        {
          "type": "R(pim)",
          "value": 0.659
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.274
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 2849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.893
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "R(pim)",
          "value": 0.542
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.511
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 2837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "R(meas)",
          "value": 0.496
        },
        {
          "type": "R(pim)",
          "value": 0.406
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.626
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 2888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "R(meas)",
          "value": 0.422
        },
        {
          "type": "R(pim)",
          "value": 0.380
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.741
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 2850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "R(pim)",
          "value": 0.373
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.818
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 2903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.388
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 2909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 2913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 2952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 2885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 2888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 2946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 2918,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.440],
      "number_observations_unique": 2923,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [5.260,4.780],
      "number_observations_unique": 2895,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [6.020,5.260],
      "number_observations_unique": 2949,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [7.560,6.020],
      "number_observations_unique": 2913,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [30.000,7.560],
      "number_observations_unique": 2915,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	48.990	30.000	2.900
High resolution limit [Å]	2.800	7.560	2.850
R(merge)	0.1350	-	0.8790
R(meas)	0.1430	-	0.9410
R(pim)	0.0750	-	0.9210
CC(1/2)	-	0.995	0.271
Completeness [%]	98.2	99.5	92.0
Multiplicity	5.2	4.3	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
30.000	-	7.560	-	-	-	0.995	99.5	4.3
7.560	-	6.020	-	-	0.0310	0.994	100.0	5.4
6.020	-	5.260	-	-	0.0410	0.992	100.0	5.6
5.260	-	4.780	-	-	0.0500	0.990	100.0	5.6
4.780	-	4.440	-	-	0.0520	0.990	100.0	5.4
4.440	-	4.180	-	-	0.0560	0.989	100.0	5.6
4.180	-	3.970	0.0580	-	0.0630	0.985	100.0	5.6
3.970	-	3.800	0.0860	0.0660	0.0910	0.971	99.9	5.6
3.800	-	3.650	0.1070	0.0950	0.1720	0.970	99.9	5.6
3.650	-	3.530	0.1110	0.1180	0.2020	0.942	99.8	5.3
3.530	-	3.420	0.1170	0.1230	0.1590	0.936	99.6	5.6
3.420	-	3.320	0.1350	0.1300	0.6000	0.912	99.6	5.6
3.320	-	3.230	0.1970	0.1490	0.3880	0.868	99.1	5.6
3.230	-	3.150	0.3850	0.2180	0.3730	0.818	98.8	5.6
3.150	-	3.080	0.4520	0.4220	0.3800	0.741	98.4	5.6
3.080	-	3.020	0.3520	0.4960	0.4060	0.626	97.9	5.6
3.020	-	2.960	0.8930	0.3870	0.5420	0.511	97.4	5.4
2.960	-	2.900	0.8630	0.9760	0.6590	0.274	96.7	4.6
2.900	-	2.850	0.8790	0.9410	0.9210	0.271	92.0	3.2
2.850	-	2.800	0.9420	0.9590	0.9560	0.241	85.5	2.9