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

Data quality metrics extracted from 6ymo.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": "fa489d54bae711fcc3809b0725533af1",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.285,
    "b": 104.351,
    "c": 112.429,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.330,2.020],
    "number_observations": 366684,
    "number_observations_unique": 56557,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 12.070
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.483
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.070,2.020],
      "number_observations_unique": 3957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.707
        },
        {
          "type": "R(meas)",
          "value": 0.773
        },
        {
          "type": "I/SigI",
          "value": 0.530
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 6.344
        },
        {
          "type": "CC(1/2)",
          "value": 0.226
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.070],
      "number_observations_unique": 4067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.273
        },
        {
          "type": "R(meas)",
          "value": 0.608
        },
        {
          "type": "I/SigI",
          "value": 0.780
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.457
        },
        {
          "type": "CC(1/2)",
          "value": 0.310
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.130],
      "number_observations_unique": 3912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.980
        },
        {
          "type": "R(meas)",
          "value": 0.464
        },
        {
          "type": "I/SigI",
          "value": 1.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.402
        },
        {
          "type": "CC(1/2)",
          "value": 0.455
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 3822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.712
        },
        {
          "type": "R(meas)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 1.550
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.148
        },
        {
          "type": "CC(1/2)",
          "value": 0.556
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations_unique": 3686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 2.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.367
        },
        {
          "type": "CC(1/2)",
          "value": 0.762
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.330],
      "number_observations_unique": 3588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 2.840
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.628
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.410],
      "number_observations_unique": 3476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 3.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.840
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.500],
      "number_observations_unique": 3345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 4.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.723
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.600],
      "number_observations_unique": 3187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 6.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.366
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.720],
      "number_observations_unique": 3074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 8.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.658
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.850],
      "number_observations_unique": 2950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 11.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.705
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.010],
      "number_observations_unique": 2783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 15.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.810
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.190],
      "number_observations_unique": 2616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.571
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.410],
      "number_observations_unique": 2428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.415
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.680],
      "number_observations_unique": 2280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.437
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.510,4.030],
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.688
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.210,4.510],
      "number_observations_unique": 1818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.257
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.380,5.210],
      "number_observations_unique": 1565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.293
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [9.020,6.380],
      "number_observations_unique": 1234,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.074
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [47.330,9.020],
      "number_observations_unique": 714,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 5.419
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	47.330	47.330	2.130
High resolution limit [Å]	2.020	9.020	2.070
R(merge)	0.0820	-	1.2730
R(meas)	0.0890	-	0.6080
CC(1/2)	0.999	0.999	0.310
Completeness [%]	99.6	98.1	99.9
Multiplicity	6.5	5.4	6.5

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

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
47.330	-	9.020	-	-	0.999	98.1	5.4
9.020	-	6.380	-	-	0.999	99.8	7.1
6.380	-	5.210	0.0310	-	0.999	100.0	6.3
5.210	-	4.510	0.0290	-	0.999	99.9	6.3
4.510	-	4.030	0.0360	-	0.999	100.0	6.7
4.030	-	3.680	0.0340	0.0340	0.999	100.0	6.4
3.680	-	3.410	0.0360	0.0320	0.998	99.9	6.4
3.410	-	3.190	0.0430	0.0390	0.997	100.0	6.6
3.190	-	3.010	0.0560	0.0370	0.996	100.0	6.8
3.010	-	2.850	0.0790	0.0390	0.992	100.0	6.7
2.850	-	2.720	0.1110	0.0470	0.987	99.9	6.7
2.720	-	2.600	0.1620	0.0610	0.964	100.0	6.4
2.600	-	2.500	0.2180	0.0860	0.946	100.0	6.7
2.500	-	2.410	0.3170	0.1200	0.919	100.0	6.8
2.410	-	2.330	0.4280	0.1760	0.868	99.9	6.6
2.330	-	2.250	0.5620	0.2370	0.762	99.9	6.4
2.250	-	2.190	0.7120	0.3460	0.556	99.8	6.1
2.190	-	2.130	0.9800	0.4640	0.455	100.0	6.4
2.130	-	2.070	1.2730	0.6080	0.310	99.9	6.5
2.070	-	2.020	1.7070	0.7730	0.226	95.8	6.3