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

Data quality metrics extracted from 8d34.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": "82cc58d6c1351873ccd0bdeabda09971",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 152.525,
    "b": 152.525,
    "c": 109.644,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.910],
    "number_observations": 510947,
    "number_observations_unique": 32039,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.262
      },
      {
        "type": "R(meas)",
        "value": 0.270
      },
      {
        "type": "R(pim)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 4.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 15.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.960,2.910],
      "number_observations_unique": 1565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.920
        },
        {
          "type": "R(meas)",
          "value": 2.007
        },
        {
          "type": "R(pim)",
          "value": 0.578
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.640
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.960],
      "number_observations_unique": 1609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.554
        },
        {
          "type": "R(meas)",
          "value": 1.618
        },
        {
          "type": "R(pim)",
          "value": 0.446
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.724
        }
      ]
    },
    {
      "resolution_limits": [3.070,3.010],
      "number_observations_unique": 1592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.251
        },
        {
          "type": "R(meas)",
          "value": 1.298
        },
        {
          "type": "R(pim)",
          "value": 0.341
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.070],
      "number_observations_unique": 1587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.110
        },
        {
          "type": "R(meas)",
          "value": 1.148
        },
        {
          "type": "R(pim)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.854
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.130],
      "number_observations_unique": 1592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.951
        },
        {
          "type": "R(meas)",
          "value": 0.983
        },
        {
          "type": "R(pim)",
          "value": 0.249
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.200],
      "number_observations_unique": 1589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.885
        },
        {
          "type": "R(meas)",
          "value": 0.915
        },
        {
          "type": "R(pim)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.280],
      "number_observations_unique": 1604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.801
        },
        {
          "type": "R(meas)",
          "value": 0.828
        },
        {
          "type": "R(pim)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.360],
      "number_observations_unique": 1594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.636
        },
        {
          "type": "R(meas)",
          "value": 0.657
        },
        {
          "type": "R(pim)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.450],
      "number_observations_unique": 1604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.195
        },
        {
          "type": "R(meas)",
          "value": 1.234
        },
        {
          "type": "R(pim)",
          "value": 0.306
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.550],
      "number_observations_unique": 1598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "R(meas)",
          "value": 0.344
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.670],
      "number_observations_unique": 1578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.800],
      "number_observations_unique": 1614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.950],
      "number_observations_unique": 1595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.350,4.130],
      "number_observations_unique": 1603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.350],
      "number_observations_unique": 1606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.970,4.620],
      "number_observations_unique": 1606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.470,4.970],
      "number_observations_unique": 1607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.270,5.470],
      "number_observations_unique": 1610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.890,6.270],
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.890],
      "number_observations_unique": 1660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 14.700
        },
        {
          "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	3.010
High resolution limit [Å]	2.910	7.890	2.960
R(merge)	0.2620	0.0480	1.5540
R(meas)	0.2700	0.0500	1.6180
R(pim)	0.0680	0.0130	0.4460
CC(1/2)	-	0.999	0.724
Completeness [%]	100.0	99.9	100.0
Multiplicity	15.9	14.7	13.1

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.890	0.0480	0.0500	0.0130	0.999	99.9	14.7
7.890	-	6.270	0.0850	0.0880	0.0220	0.998	100.0	16.4
6.270	-	5.470	0.1170	0.1200	0.0290	0.996	100.0	16.9
5.470	-	4.970	0.1130	0.1160	0.0280	0.997	100.0	17.1
4.970	-	4.620	0.1140	0.1180	0.0280	0.997	100.0	17.2
4.620	-	4.350	0.1440	0.1490	0.0360	0.994	100.0	17.3
4.350	-	4.130	0.1600	0.1650	0.0390	0.993	100.0	17.4
4.130	-	3.950	0.3280	0.3380	0.0820	0.988	100.0	17.2
3.950	-	3.800	0.3130	0.3230	0.0780	0.982	100.0	17.1
3.800	-	3.670	0.2760	0.2850	0.0700	0.961	100.0	16.8
3.670	-	3.550	0.3320	0.3440	0.0860	0.967	100.0	16.2
3.550	-	3.450	1.1950	1.2340	0.3060	0.944	100.0	16.4
3.450	-	3.360	0.6360	0.6570	0.1640	0.946	100.0	16.1
3.360	-	3.280	0.8010	0.8280	0.2070	0.934	100.0	16.0
3.280	-	3.200	0.8850	0.9150	0.2300	0.914	100.0	15.8
3.200	-	3.130	0.9510	0.9830	0.2490	0.908	100.0	15.6
3.130	-	3.070	1.1100	1.1480	0.2940	0.854	100.0	15.3
3.070	-	3.010	1.2510	1.2980	0.3410	0.801	100.0	14.4
3.010	-	2.960	1.5540	1.6180	0.4460	0.724	100.0	13.1
2.960	-	2.910	1.9200	2.0070	0.5780	0.640	100.0	11.9