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

Data quality metrics extracted from 6vf2.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": "6299d3ac1da6330b429e3cad1fdebfaf",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 60.278,
    "b": 62.297,
    "c": 118.573,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.600],
    "number_observations": 422680,
    "number_observations_unique": 59671,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.077
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 10.600
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.600],
      "number_observations_unique": 2951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.917
        },
        {
          "type": "R(meas)",
          "value": 0.990
        },
        {
          "type": "R(pim)",
          "value": 0.367
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.729
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.630],
      "number_observations_unique": 2901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.755
        },
        {
          "type": "R(meas)",
          "value": 0.815
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.785
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.660],
      "number_observations_unique": 2967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.650
        },
        {
          "type": "R(meas)",
          "value": 0.703
        },
        {
          "type": "R(pim)",
          "value": 0.264
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.835
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.690],
      "number_observations_unique": 2944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "R(meas)",
          "value": 0.559
        },
        {
          "type": "R(pim)",
          "value": 0.217
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.720],
      "number_observations_unique": 2945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "R(meas)",
          "value": 0.476
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.760],
      "number_observations_unique": 2944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.380
        },
        {
          "type": "R(meas)",
          "value": 0.410
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.800],
      "number_observations_unique": 2956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.333
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "number_observations_unique": 2948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations_unique": 2954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.224
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.950],
      "number_observations_unique": 2972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.020],
      "number_observations_unique": 2960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.090],
      "number_observations_unique": 2963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.170],
      "number_observations_unique": 2963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.270],
      "number_observations_unique": 2999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.390],
      "number_observations_unique": 2968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations_unique": 3007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.740],
      "number_observations_unique": 3017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.010],
      "number_observations_unique": 3029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.340,3.450],
      "number_observations_unique": 3073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.340],
      "number_observations_unique": 3210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "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	1.660
High resolution limit [Å]	1.600	4.340	1.630
R(merge)	0.0720	0.0550	0.7550
R(meas)	0.0770	0.0600	0.8150
R(pim)	0.0290	0.0230	0.3030
CC(1/2)	-	0.994	0.785
Completeness [%]	100.0	99.6	99.9
Multiplicity	7.1	6.7	7.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.340	0.0550	0.0600	0.0230	0.994	99.6	6.7
4.340	-	3.450	0.0510	0.0560	0.0210	0.997	99.9	6.8
3.450	-	3.010	0.0550	0.0590	0.0210	0.998	100.0	7.5
3.010	-	2.740	0.0600	0.0640	0.0230	0.997	100.0	7.7
2.740	-	2.540	0.0660	0.0710	0.0250	0.997	100.0	7.7
2.540	-	2.390	0.0710	0.0770	0.0300	0.996	99.9	6.4
2.390	-	2.270	0.0790	0.0860	0.0330	0.994	100.0	6.5
2.270	-	2.170	0.0930	0.1000	0.0370	0.994	100.0	7.0
2.170	-	2.090	0.1130	0.1220	0.0450	0.992	100.0	7.2
2.090	-	2.020	0.1380	0.1480	0.0540	0.991	100.0	7.3
2.020	-	1.950	0.1670	0.1790	0.0650	0.985	100.0	7.4
1.950	-	1.900	0.2090	0.2240	0.0810	0.981	100.0	7.5
1.900	-	1.850	0.2580	0.2760	0.0990	0.972	100.0	7.6
1.850	-	1.800	0.3110	0.3330	0.1190	0.959	100.0	7.6
1.800	-	1.760	0.3800	0.4100	0.1520	0.940	100.0	7.1
1.760	-	1.720	0.4360	0.4760	0.1880	0.903	100.0	6.2
1.720	-	1.690	0.5140	0.5590	0.2170	0.886	100.0	6.5
1.690	-	1.660	0.6500	0.7030	0.2640	0.835	100.0	6.9
1.660	-	1.630	0.7550	0.8150	0.3030	0.785	99.9	7.0
1.630	-	1.600	0.9170	0.9900	0.3670	0.729	99.9	7.0