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

Data quality metrics extracted from 7kdu.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": "704fc2f0150bc972a33ad605e4bb287e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.281,
    "b": 76.494,
    "c": 101.440,
    "alpha": 90.00,
    "beta": 90.92,
    "gamma": 90.00
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations": 58988,
    "number_observations_unique": 16859,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "R(meas)",
        "value": 0.147
      },
      {
        "type": "R(pim)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 5.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.108
        },
        {
          "type": "R(meas)",
          "value": 1.320
        },
        {
          "type": "R(pim)",
          "value": 0.712
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.556
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.947
        },
        {
          "type": "R(meas)",
          "value": 1.121
        },
        {
          "type": "R(pim)",
          "value": 0.596
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.736
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.915
        },
        {
          "type": "R(meas)",
          "value": 1.084
        },
        {
          "type": "R(pim)",
          "value": 0.577
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.699
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.758
        },
        {
          "type": "R(meas)",
          "value": 0.899
        },
        {
          "type": "R(pim)",
          "value": 0.478
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.756
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "R(meas)",
          "value": 0.662
        },
        {
          "type": "R(pim)",
          "value": 0.351
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "R(meas)",
          "value": 0.545
        },
        {
          "type": "R(pim)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.859
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.380
        },
        {
          "type": "R(meas)",
          "value": 0.448
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.366
        },
        {
          "type": "R(pim)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.308
        },
        {
          "type": "R(pim)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.440],
      "number_observations_unique": 834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.270,4.790],
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.270],
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.030],
      "number_observations_unique": 874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.590],
      "number_observations_unique": 865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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]	2.800	7.590	2.850
R(merge)	0.1240	0.0440	0.9470
R(meas)	0.1470	0.0520	1.1210
R(pim)	0.0770	0.0280	0.5960
CC(1/2)	-	0.994	0.736
Completeness [%]	99.8	97.7	100.0
Multiplicity	3.5	3.4	3.3

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	0.0520	0.0280	0.994	97.7	3.4
7.590	-	6.030	0.0660	0.0780	0.0410	0.995	100.0	3.5
6.030	-	5.270	0.0810	0.0950	0.0500	0.991	100.0	3.6
5.270	-	4.790	0.0820	0.0960	0.0500	0.992	100.0	3.6
4.790	-	4.440	0.0840	0.0990	0.0520	0.991	100.0	3.5
4.440	-	4.180	0.0850	0.1000	0.0520	0.990	100.0	3.6
4.180	-	3.970	0.1210	0.1420	0.0740	0.987	99.9	3.6
3.970	-	3.800	0.1310	0.1540	0.0810	0.982	100.0	3.6
3.800	-	3.650	0.1380	0.1630	0.0860	0.981	100.0	3.6
3.650	-	3.530	0.1570	0.1850	0.0970	0.964	100.0	3.6
3.530	-	3.420	0.2030	0.2390	0.1250	0.948	100.0	3.5
3.420	-	3.320	0.2610	0.3080	0.1610	0.938	100.0	3.5
3.320	-	3.230	0.3100	0.3660	0.1930	0.917	100.0	3.5
3.230	-	3.150	0.3800	0.4480	0.2350	0.892	100.0	3.5
3.150	-	3.080	0.4610	0.5450	0.2880	0.859	99.9	3.5
3.080	-	3.020	0.5590	0.6620	0.3510	0.839	99.8	3.4
3.020	-	2.960	0.7580	0.8990	0.4780	0.756	99.9	3.4
2.960	-	2.900	0.9150	1.0840	0.5770	0.699	99.9	3.4
2.900	-	2.850	0.9470	1.1210	0.5960	0.736	100.0	3.3
2.850	-	2.800	1.1080	1.3200	0.7120	0.556	100.0	3.3