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

Data quality metrics extracted from 6wv5.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": "49129a58340342d8ea9070f679df9d7f",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 88.927,
    "b": 88.927,
    "c": 229.889,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations": 35949,
    "number_observations_unique": 15792,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "R(meas)",
        "value": 0.095
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 9.500
      },
      {
        "type": "Completeness",
        "value": 94.300
      },
      {
        "type": "Redundancy",
        "value": 2.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "R(meas)",
          "value": 0.545
        },
        {
          "type": "R(pim)",
          "value": 0.334
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.752
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.380
        },
        {
          "type": "R(meas)",
          "value": 0.482
        },
        {
          "type": "R(pim)",
          "value": 0.289
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.795
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.463
        },
        {
          "type": "R(pim)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.822
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "R(meas)",
          "value": 0.354
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.893
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.306
        },
        {
          "type": "R(pim)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.251
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 87.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.440],
      "number_observations_unique": 773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.270,4.790],
      "number_observations_unique": 757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.270],
      "number_observations_unique": 819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.030],
      "number_observations_unique": 769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.590],
      "number_observations_unique": 802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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)	0.0750	0.0330	0.3800
R(meas)	0.0950	0.0430	0.4820
R(pim)	0.0560	0.0260	0.2890
CC(1/2)	-	1.000	0.795
Completeness [%]	94.3	94.9	95.5
Multiplicity	2.3	2.4	2.3

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	0.0330	0.0430	0.0260	1.000	94.9	2.4
7.590	-	6.030	0.0430	0.0550	0.0340	0.993	91.8	2.3
6.030	-	5.270	0.0500	0.0620	0.0360	0.993	97.7	2.4
5.270	-	4.790	0.0500	0.0620	0.0340	0.995	89.7	2.3
4.790	-	4.440	0.0560	0.0700	0.0410	0.992	93.6	2.3
4.440	-	4.180	0.0650	0.0820	0.0490	0.989	95.4	2.3
4.180	-	3.970	0.0710	0.0890	0.0520	0.988	96.9	2.3
3.970	-	3.800	0.0830	0.1040	0.0600	0.986	94.9	2.3
3.800	-	3.650	0.0940	0.1160	0.0660	0.984	87.4	2.2
3.650	-	3.530	0.1120	0.1420	0.0840	0.976	95.3	2.2
3.530	-	3.420	0.1250	0.1570	0.0920	0.980	95.1	2.3
3.420	-	3.320	0.1370	0.1720	0.1000	0.971	96.5	2.3
3.320	-	3.230	0.1750	0.2220	0.1320	0.948	97.0	2.2
3.230	-	3.150	0.1990	0.2510	0.1500	0.927	97.2	2.3
3.150	-	3.080	0.2430	0.3060	0.1810	0.903	95.5	2.3
3.080	-	3.020	0.2430	0.3030	0.1750	0.906	88.6	2.1
3.020	-	2.960	0.2810	0.3540	0.2090	0.893	91.7	2.3
2.960	-	2.900	0.3630	0.4630	0.2800	0.822	94.7	2.2
2.900	-	2.850	0.3800	0.4820	0.2890	0.795	95.5	2.3
2.850	-	2.800	0.4250	0.5450	0.3340	0.752	96.8	2.2