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

Data quality metrics extracted from 7x2e.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": "15118028e77ec540537e897a3fce1a29",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 54.516,
    "b": 50.681,
    "c": 72.847,
    "alpha": 90.00,
    "beta": 107.77,
    "gamma": 90.00
  },
  "wavelengths": [0.97915],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,1.850],
    "number_observations": 102320,
    "number_observations_unique": 16311,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.850],
      "number_observations_unique": 809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.893
        },
        {
          "type": "R(meas)",
          "value": 0.968
        },
        {
          "type": "R(pim)",
          "value": 0.369
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.776
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "number_observations_unique": 780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.754
        },
        {
          "type": "R(meas)",
          "value": 0.817
        },
        {
          "type": "R(pim)",
          "value": 0.313
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.851
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.920],
      "number_observations_unique": 851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "R(meas)",
          "value": 0.620
        },
        {
          "type": "R(pim)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "number_observations_unique": 776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.552
        },
        {
          "type": "R(meas)",
          "value": 0.600
        },
        {
          "type": "R(pim)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.897
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.990],
      "number_observations_unique": 819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "R(meas)",
          "value": 0.429
        },
        {
          "type": "R(pim)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.040],
      "number_observations_unique": 803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "R(meas)",
          "value": 0.367
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.080],
      "number_observations_unique": 808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.305
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.269
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "number_observations_unique": 777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.260],
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.330],
      "number_observations_unique": 785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.410],
      "number_observations_unique": 826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.510],
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.620],
      "number_observations_unique": 812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.760],
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.940],
      "number_observations_unique": 836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.160],
      "number_observations_unique": 817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.480],
      "number_observations_unique": 822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.010,3.980],
      "number_observations_unique": 833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [30.000,5.010],
      "number_observations_unique": 853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	1.920
High resolution limit [Å]	1.850	5.010	1.880
R(merge)	0.1070	0.0400	0.7540
R(meas)	0.1170	0.0440	0.8170
R(pim)	0.0460	0.0170	0.3130
CC(1/2)	-	0.999	0.851
Completeness [%]	99.9	99.6	99.7
Multiplicity	6.3	6.0	6.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
30.000	-	5.010	0.0400	0.0440	0.0170	0.999	99.6	6.0
5.010	-	3.980	0.0380	0.0420	0.0170	0.999	100.0	6.3
3.980	-	3.480	0.0460	0.0510	0.0200	0.998	100.0	6.0
3.480	-	3.160	0.0570	0.0620	0.0240	0.997	100.0	6.6
3.160	-	2.940	0.0720	0.0780	0.0300	0.997	100.0	6.7
2.940	-	2.760	0.0830	0.0910	0.0360	0.995	100.0	6.1
2.760	-	2.620	0.1060	0.1170	0.0480	0.991	100.0	5.8
2.620	-	2.510	0.1180	0.1290	0.0500	0.992	100.0	6.5
2.510	-	2.410	0.1410	0.1530	0.0600	0.991	100.0	6.4
2.410	-	2.330	0.1590	0.1730	0.0660	0.987	99.7	6.5
2.330	-	2.260	0.1900	0.2060	0.0780	0.984	99.8	6.6
2.260	-	2.190	0.2640	0.2880	0.1130	0.960	100.0	6.2
2.190	-	2.140	0.2450	0.2690	0.1090	0.969	99.8	5.9
2.140	-	2.080	0.2770	0.3050	0.1260	0.953	100.0	5.7
2.080	-	2.040	0.3360	0.3670	0.1460	0.930	99.6	6.1
2.040	-	1.990	0.3950	0.4290	0.1680	0.930	99.6	6.2
1.990	-	1.950	0.5520	0.6000	0.2330	0.897	99.7	6.3
1.950	-	1.920	0.5710	0.6200	0.2390	0.858	99.8	6.4
1.920	-	1.880	0.7540	0.8170	0.3130	0.851	99.7	6.5
1.880	-	1.850	0.8930	0.9680	0.3690	0.776	99.8	6.5