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

Data quality metrics extracted from 6rps.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": "9f34d75effb5f3e69174fccabe9b7a9a",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 77.335,
    "b": 222.165,
    "c": 266.988,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.790],
    "number_observations": 272450,
    "number_observations_unique": 56400,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "R(meas)",
        "value": 0.102
      },
      {
        "type": "R(pim)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 4.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.79],
      "number_observations_unique": 2576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "R(meas)",
          "value": 0.610
        },
        {
          "type": "R(pim)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.663
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 2650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.528
        },
        {
          "type": "R(pim)",
          "value": 0.305
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.733
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 2724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.473
        },
        {
          "type": "R(pim)",
          "value": 0.271
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.805
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 2689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "R(meas)",
          "value": 0.419
        },
        {
          "type": "R(pim)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 2777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.360
        },
        {
          "type": "R(pim)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 2740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.174
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.901
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 2812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 2786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 2794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 2837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 2827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 2837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 2867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 2860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 2880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.440],
      "number_observations_unique": 2885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.270,4.790],
      "number_observations_unique": 2912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.270],
      "number_observations_unique": 2917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.030],
      "number_observations_unique": 2945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.590],
      "number_observations_unique": 3085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.790	7.590	2.850
R(merge)	0.0910	0.0440	0.4270
R(meas)	0.1020	0.0490	0.5280
R(pim)	0.0440	0.0210	0.3050
CC(1/2)	-	0.998	0.733
Completeness [%]	98.1	99.7	93.1
Multiplicity	4.8	5.5	2.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.590	0.0440	0.0490	0.0210	0.998	99.7	5.5
7.590	-	6.030	0.0780	0.0840	0.0320	0.996	100.0	6.9
6.030	-	5.270	0.0800	0.0850	0.0280	0.997	100.0	9.1
5.270	-	4.790	0.0670	0.0710	0.0230	0.998	100.0	8.9
4.790	-	4.440	0.0640	0.0680	0.0240	0.998	100.0	8.1
4.440	-	4.180	0.0710	0.0760	0.0270	0.998	100.0	7.6
4.180	-	3.970	0.0830	0.0900	0.0330	0.996	99.8	7.1
3.970	-	3.800	0.1000	0.1090	0.0440	0.992	99.7	5.8
3.800	-	3.650	0.1050	0.1220	0.0610	0.987	99.5	3.7
3.650	-	3.530	0.1210	0.1420	0.0720	0.982	99.1	3.6
3.530	-	3.420	0.1330	0.1570	0.0820	0.978	99.0	3.4
3.420	-	3.320	0.1510	0.1790	0.0950	0.967	98.3	3.2
3.320	-	3.230	0.1860	0.2230	0.1210	0.951	98.4	3.2
3.230	-	3.150	0.2250	0.2720	0.1500	0.927	97.5	3.0
3.150	-	3.080	0.2580	0.3130	0.1740	0.901	96.8	2.9
3.080	-	3.020	0.2950	0.3600	0.2030	0.881	97.3	2.8
3.020	-	2.960	0.3410	0.4190	0.2390	0.843	95.0	2.8
2.960	-	2.900	0.3840	0.4730	0.2710	0.805	95.5	2.7
2.900	-	2.850	0.4270	0.5280	0.3050	0.733	93.1	2.6
2.850	-	2.790	0.4890	0.6100	0.3570	0.663	91.8	2.5