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

Data quality metrics extracted from 6x78.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": "79e6f526976bcfe875036a62947a4d4f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 81.993,
    "b": 92.733,
    "c": 143.424,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.3590],
    "number_observations_unique": 45627,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.145
      },
      {
        "type": "R(meas)",
        "value": 0.157
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 5.500
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.400,2.360],
      "number_observations_unique": 2243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.746
        },
        {
          "type": "R(meas)",
          "value": 0.817
        },
        {
          "type": "R(pim)",
          "value": 0.327
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.810
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 2262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.693
        },
        {
          "type": "R(meas)",
          "value": 0.758
        },
        {
          "type": "R(pim)",
          "value": 0.302
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.811
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 2249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.629
        },
        {
          "type": "R(meas)",
          "value": 0.687
        },
        {
          "type": "R(pim)",
          "value": 0.272
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.860
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.490],
      "number_observations_unique": 2245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "R(meas)",
          "value": 0.598
        },
        {
          "type": "R(pim)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.540],
      "number_observations_unique": 2234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.522
        },
        {
          "type": "R(meas)",
          "value": 0.570
        },
        {
          "type": "R(pim)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.600],
      "number_observations_unique": 2266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "R(meas)",
          "value": 0.491
        },
        {
          "type": "R(pim)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.660],
      "number_observations_unique": 2252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "R(meas)",
          "value": 0.455
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.720],
      "number_observations_unique": 2251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "R(meas)",
          "value": 0.386
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.800],
      "number_observations_unique": 2259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.880],
      "number_observations_unique": 2251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.970],
      "number_observations_unique": 2281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.080],
      "number_observations_unique": 2276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.200],
      "number_observations_unique": 2278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.350],
      "number_observations_unique": 2264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.530],
      "number_observations_unique": 2274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.750],
      "number_observations_unique": 2301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.030],
      "number_observations_unique": 2287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.440],
      "number_observations_unique": 2317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.400,5.080],
      "number_observations_unique": 2358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.400],
      "number_observations_unique": 2479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.359	6.400	2.400
R(merge)	0.1450	0.0490	0.6930
R(meas)	0.1570	0.0540	0.7580
R(pim)	0.0610	0.0210	0.3020
CC(1/2)	-	0.998	0.811
Completeness [%]	99.7	99.5	99.9
Multiplicity	6.6	6.1	6.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.400	0.0490	0.0540	0.0210	0.998	99.5	6.1
6.400	-	5.080	0.0640	0.0690	0.0260	0.997	99.8	6.7
5.080	-	4.440	0.0690	0.0750	0.0300	0.995	99.8	6.6
4.440	-	4.030	0.0810	0.0880	0.0350	0.995	99.6	6.8
4.030	-	3.750	0.0980	0.1080	0.0420	0.991	99.6	6.6
3.750	-	3.530	0.1090	0.1200	0.0490	0.991	99.0	5.6
3.530	-	3.350	0.1270	0.1380	0.0550	0.990	99.8	6.4
3.350	-	3.200	0.1600	0.1740	0.0680	0.982	99.9	6.6
3.200	-	3.080	0.1890	0.2050	0.0790	0.975	100.0	6.9
3.080	-	2.970	0.2240	0.2430	0.0920	0.972	100.0	7.0
2.970	-	2.880	0.2580	0.2790	0.1060	0.963	99.9	7.1
2.880	-	2.800	0.3000	0.3240	0.1200	0.953	99.8	7.3
2.800	-	2.720	0.3580	0.3860	0.1420	0.949	99.9	7.4
2.720	-	2.660	0.4220	0.4550	0.1670	0.927	99.8	7.4
2.660	-	2.600	0.4540	0.4910	0.1840	0.918	99.8	7.0
2.600	-	2.540	0.5220	0.5700	0.2230	0.877	99.0	6.2
2.540	-	2.490	0.5460	0.5980	0.2390	0.880	100.0	5.9
2.490	-	2.440	0.6290	0.6870	0.2720	0.860	100.0	6.3
2.440	-	2.400	0.6930	0.7580	0.3020	0.811	99.9	6.2
2.400	-	2.360	0.7460	0.8170	0.3270	0.810	100.0	6.1