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

Data quality metrics extracted from 6ujs.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": "7a058e1ab5d590ef850f24d1c9742384",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 91.504,
    "b": 138.254,
    "c": 196.134,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91963],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,4.170],
    "number_observations_unique": 35824,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "R(meas)",
        "value": 0.062
      },
      {
        "type": "R(pim)",
        "value": 0.022
      },
      {
        "type": "I/SigI",
        "value": 4.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.240,4.170],
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.956
        },
        {
          "type": "R(meas)",
          "value": 1.021
        },
        {
          "type": "R(pim)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.738
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.240],
      "number_observations_unique": 934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.789
        },
        {
          "type": "R(meas)",
          "value": 0.843
        },
        {
          "type": "R(pim)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.789
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.320],
      "number_observations_unique": 946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.564
        },
        {
          "type": "R(meas)",
          "value": 0.603
        },
        {
          "type": "R(pim)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [4.490,4.400],
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(meas)",
          "value": 0.541
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [4.590,4.490],
      "number_observations_unique": 953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.458
        },
        {
          "type": "R(pim)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.590],
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.700],
      "number_observations_unique": 947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "R(meas)",
          "value": 0.343
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [4.940,4.810],
      "number_observations_unique": 949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [5.090,4.940],
      "number_observations_unique": 941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.259
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [5.250,5.090],
      "number_observations_unique": 945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [5.440,5.250],
      "number_observations_unique": 966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [5.660,5.440],
      "number_observations_unique": 943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [5.920,5.660],
      "number_observations_unique": 962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [6.230,5.920],
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.620,6.230],
      "number_observations_unique": 968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [7.130,6.620],
      "number_observations_unique": 962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.840,7.130],
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [8.970,7.840],
      "number_observations_unique": 983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [11.280,8.970],
      "number_observations_unique": 1005,
      "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": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,11.280],
      "number_observations_unique": 1078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	4.320
High resolution limit [Å]	4.170	11.280	4.240
R(merge)	0.0580	0.0330	0.7890
R(meas)	0.0620	0.0360	0.8430
R(pim)	0.0220	0.0130	0.2940
CC(1/2)	-	0.999	0.789
Completeness [%]	100.0	100.0	100.0
Multiplicity	8.1	7.3	8.1

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	11.280	0.0330	0.0360	0.0130	0.999	100.0	7.3
11.280	-	8.970	0.0340	0.0370	0.0130	0.999	100.0	8.0
8.970	-	7.840	0.0440	0.0460	0.0160	0.999	100.0	8.4
7.840	-	7.130	0.0580	0.0620	0.0220	0.998	100.0	7.9
7.130	-	6.620	0.0810	0.0860	0.0300	0.996	100.0	7.9
6.620	-	6.230	0.1040	0.1120	0.0400	0.994	100.0	7.6
6.230	-	5.920	0.1380	0.1470	0.0510	0.993	100.0	8.2
5.920	-	5.660	0.1730	0.1840	0.0630	0.990	100.0	8.4
5.660	-	5.440	0.1830	0.1940	0.0660	0.986	100.0	8.5
5.440	-	5.250	0.2020	0.2150	0.0730	0.986	100.0	8.6
5.250	-	5.090	0.2290	0.2430	0.0820	0.977	100.0	8.7
5.090	-	4.940	0.2430	0.2590	0.0870	0.979	100.0	8.7
4.940	-	4.810	0.2660	0.2850	0.1000	0.975	100.0	8.0
4.810	-	4.700	0.3210	0.3430	0.1200	0.961	100.0	8.0
4.700	-	4.590	0.3630	0.3870	0.1320	0.953	100.0	8.4
4.590	-	4.490	0.4270	0.4580	0.1630	0.915	100.0	7.7
4.490	-	4.400	0.5050	0.5410	0.1920	0.877	100.0	7.8
4.400	-	4.320	0.5640	0.6030	0.2100	0.884	100.0	8.1
4.320	-	4.240	0.7890	0.8430	0.2940	0.789	100.0	8.1
4.240	-	4.170	0.9560	1.0210	0.3560	0.738	100.0	8.1