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

Data quality metrics extracted from 5fda.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": "55d970cc3d6750d87440310e7fc12ff2",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 60.265,
    "b": 79.201,
    "c": 64.321,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97912],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.549],
    "number_observations": 166938,
    "number_observations_unique": 22728,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.050
      },
      {
        "type": "R(pim)",
        "value": 0.018
      },
      {
        "type": "I/SigI",
        "value": 16.000
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.550],
      "number_observations_unique": 1085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.688
        },
        {
          "type": "R(meas)",
          "value": 0.796
        },
        {
          "type": "R(pim)",
          "value": 0.391
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.733
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.580],
      "number_observations_unique": 1140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.609
        },
        {
          "type": "R(meas)",
          "value": 0.687
        },
        {
          "type": "R(pim)",
          "value": 0.313
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.816
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.610],
      "number_observations_unique": 1089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "R(meas)",
          "value": 0.653
        },
        {
          "type": "R(pim)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.640],
      "number_observations_unique": 1143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.541
        },
        {
          "type": "R(pim)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.670],
      "number_observations_unique": 1104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.444
        },
        {
          "type": "R(meas)",
          "value": 0.477
        },
        {
          "type": "R(pim)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [1.750,1.710],
      "number_observations_unique": 1124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "R(meas)",
          "value": 0.384
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.750],
      "number_observations_unique": 1134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations_unique": 1137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.840],
      "number_observations_unique": 1130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.890],
      "number_observations_unique": 1108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.950],
      "number_observations_unique": 1125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.020],
      "number_observations_unique": 1134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations_unique": 1150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.200],
      "number_observations_unique": 1134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.320],
      "number_observations_unique": 1131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.460],
      "number_observations_unique": 1142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.650],
      "number_observations_unique": 1156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.340,2.920],
      "number_observations_unique": 1150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.340],
      "number_observations_unique": 1176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.210],
      "number_observations_unique": 1236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.549	4.210	1.580
R(merge)	0.0460	0.0280	0.6090
R(meas)	0.0500	0.0300	0.6870
R(pim)	0.0180	0.0110	0.3130
CC(1/2)	-	0.997	0.816
Completeness [%]	99.9	99.7	99.7
Multiplicity	7.3	7.3	4.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.210	0.0280	0.0300	0.0110	0.997	99.7	7.3
4.210	-	3.340	0.0290	0.0320	0.0110	0.998	100.0	7.7
3.340	-	2.920	0.0370	0.0400	0.0140	0.998	99.9	7.9
2.920	-	2.650	0.0340	0.0370	0.0130	0.998	100.0	7.9
2.650	-	2.460	0.0360	0.0390	0.0140	0.998	100.0	7.9
2.460	-	2.320	0.0390	0.0420	0.0150	0.997	100.0	8.0
2.320	-	2.200	0.0450	0.0480	0.0170	0.997	100.0	7.9
2.200	-	2.100	0.0590	0.0630	0.0220	0.996	100.0	8.0
2.100	-	2.020	0.0690	0.0740	0.0260	0.996	100.0	7.9
2.020	-	1.950	0.0880	0.0940	0.0330	0.994	100.0	7.9
1.950	-	1.890	0.1120	0.1200	0.0420	0.992	100.0	7.9
1.890	-	1.840	0.1570	0.1680	0.0590	0.988	100.0	7.9
1.840	-	1.790	0.2050	0.2190	0.0770	0.981	100.0	7.9
1.790	-	1.750	0.2890	0.3090	0.1090	0.973	100.0	7.9
1.750	-	1.710	0.3590	0.3840	0.1360	0.969	100.0	7.9
1.710	-	1.670	0.4440	0.4770	0.1720	0.941	100.0	7.5
1.670	-	1.640	0.4990	0.5410	0.2070	0.912	100.0	6.7
1.640	-	1.610	0.5940	0.6530	0.2680	0.864	100.0	5.8
1.610	-	1.580	0.6090	0.6870	0.3130	0.816	99.7	4.7
1.580	-	1.550	0.6880	0.7960	0.3910	0.733	98.0	3.9