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

Data quality metrics extracted from 7su7.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": "88c0232143ef2c858f8a806fabd53d64",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 71.524,
    "b": 81.185,
    "c": 96.249,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.950],
    "number_observations": 171031,
    "number_observations_unique": 41395,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.268
      },
      {
        "type": "R(meas)",
        "value": 0.307
      },
      {
        "type": "R(pim)",
        "value": 0.148
      },
      {
        "type": "I/SigI",
        "value": 3.100
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.950],
      "number_observations_unique": 2001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.500
        },
        {
          "type": "R(meas)",
          "value": 1.784
        },
        {
          "type": "R(pim)",
          "value": 0.950
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.331
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.980],
      "number_observations_unique": 1999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.143
        },
        {
          "type": "R(meas)",
          "value": 1.333
        },
        {
          "type": "R(pim)",
          "value": 0.675
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.387
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.020],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.997
        },
        {
          "type": "R(meas)",
          "value": 1.148
        },
        {
          "type": "R(pim)",
          "value": 0.562
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.469
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.060],
      "number_observations_unique": 2050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.948
        },
        {
          "type": "R(meas)",
          "value": 1.092
        },
        {
          "type": "R(pim)",
          "value": 0.533
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.483
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.100],
      "number_observations_unique": 2021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.893
        },
        {
          "type": "R(meas)",
          "value": 1.024
        },
        {
          "type": "R(pim)",
          "value": 0.495
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.531
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 2041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.706
        },
        {
          "type": "R(meas)",
          "value": 0.809
        },
        {
          "type": "R(pim)",
          "value": 0.391
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.583
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 2041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.689
        },
        {
          "type": "R(meas)",
          "value": 0.788
        },
        {
          "type": "R(pim)",
          "value": 0.378
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.618
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 2040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.649
        },
        {
          "type": "R(meas)",
          "value": 0.741
        },
        {
          "type": "R(pim)",
          "value": 0.354
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.310],
      "number_observations_unique": 2075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.554
        },
        {
          "type": "R(meas)",
          "value": 0.630
        },
        {
          "type": "R(pim)",
          "value": 0.298
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.655
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.380],
      "number_observations_unique": 2066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.552
        },
        {
          "type": "R(meas)",
          "value": 0.627
        },
        {
          "type": "R(pim)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.723
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations_unique": 2060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "R(meas)",
          "value": 0.556
        },
        {
          "type": "R(pim)",
          "value": 0.261
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations_unique": 2056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.650],
      "number_observations_unique": 2072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "R(meas)",
          "value": 0.414
        },
        {
          "type": "R(pim)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.770],
      "number_observations_unique": 2079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "R(meas)",
          "value": 0.340
        },
        {
          "type": "R(pim)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.910],
      "number_observations_unique": 2081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "R(meas)",
          "value": 0.268
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.100],
      "number_observations_unique": 2079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.330],
      "number_observations_unique": 2104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.670],
      "number_observations_unique": 2123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.200],
      "number_observations_unique": 2125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.290],
      "number_observations_unique": 2250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	5.290	1.980
R(merge)	0.2680	0.0980	1.1430
R(meas)	0.3070	0.1150	1.3330
R(pim)	0.1480	0.0580	0.6750
CC(1/2)	-	0.977	0.387
Completeness [%]	99.4	98.9	99.2
Multiplicity	4.1	3.3	3.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.290	0.0980	0.1150	0.0580	0.977	98.9	3.3
5.290	-	4.200	0.1160	0.1340	0.0660	0.981	99.6	3.8
4.200	-	3.670	0.1460	0.1680	0.0810	0.975	99.8	4.0
3.670	-	3.330	0.1520	0.1740	0.0830	0.972	99.7	4.2
3.330	-	3.100	0.1830	0.2090	0.1000	0.949	100.0	4.3
3.100	-	2.910	0.2350	0.2680	0.1270	0.923	100.0	4.3
2.910	-	2.770	0.2990	0.3400	0.1610	0.895	100.0	4.4
2.770	-	2.650	0.3640	0.4140	0.1950	0.858	100.0	4.4
2.650	-	2.540	0.3920	0.4450	0.2090	0.831	100.0	4.5
2.540	-	2.460	0.4890	0.5560	0.2610	0.801	100.0	4.5
2.460	-	2.380	0.5520	0.6270	0.2940	0.723	100.0	4.5
2.380	-	2.310	0.5540	0.6300	0.2980	0.655	100.0	4.4
2.310	-	2.250	0.6490	0.7410	0.3540	0.668	99.7	4.3
2.250	-	2.200	0.6890	0.7880	0.3780	0.618	99.3	4.3
2.200	-	2.150	0.7060	0.8090	0.3910	0.583	99.2	4.2
2.150	-	2.100	0.8930	1.0240	0.4950	0.531	99.5	4.2
2.100	-	2.060	0.9480	1.0920	0.5330	0.483	98.6	4.1
2.060	-	2.020	0.9970	1.1480	0.5620	0.469	98.3	4.0
2.020	-	1.980	1.1430	1.3330	0.6750	0.387	99.2	3.7
1.980	-	1.950	1.5000	1.7840	0.9500	0.331	95.9	3.2