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

Data quality metrics extracted from 7xil.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": "50e63e7ebb245c1c7ca5f45231840782",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 194.723,
    "b": 84.102,
    "c": 56.857,
    "alpha": 90.000,
    "beta": 100.192,
    "gamma": 90.000
  },
  "wavelengths": [0.97852],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.880],
    "number_observations": 122259,
    "number_observations_unique": 19665,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.193
      },
      {
        "type": "R(meas)",
        "value": 0.211
      },
      {
        "type": "R(pim)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 2.400
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 6.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.930,2.880],
      "number_observations_unique": 987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.687
        },
        {
          "type": "R(meas)",
          "value": 0.760
        },
        {
          "type": "R(pim)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.719
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.930],
      "number_observations_unique": 975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.644
        },
        {
          "type": "R(meas)",
          "value": 0.709
        },
        {
          "type": "R(pim)",
          "value": 0.293
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.784
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.980],
      "number_observations_unique": 964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.558
        },
        {
          "type": "R(meas)",
          "value": 0.618
        },
        {
          "type": "R(pim)",
          "value": 0.261
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [3.100,3.040],
      "number_observations_unique": 981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.526
        },
        {
          "type": "R(meas)",
          "value": 0.582
        },
        {
          "type": "R(pim)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.785
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.100],
      "number_observations_unique": 955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "R(pim)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.170],
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "R(meas)",
          "value": 0.440
        },
        {
          "type": "R(pim)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.240],
      "number_observations_unique": 968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "R(meas)",
          "value": 0.386
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.320],
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "R(meas)",
          "value": 0.346
        },
        {
          "type": "R(pim)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.410],
      "number_observations_unique": 994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.292
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.510],
      "number_observations_unique": 965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.274
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.630],
      "number_observations_unique": 1000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "R(pim)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.760],
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.910],
      "number_observations_unique": 977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.300,4.090],
      "number_observations_unique": 983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.570,4.300],
      "number_observations_unique": 999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.570],
      "number_observations_unique": 990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [5.420,4.920],
      "number_observations_unique": 980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [6.200,5.420],
      "number_observations_unique": 998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [7.810,6.200],
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.810],
      "number_observations_unique": 1028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.980
High resolution limit [Å]	2.880	7.810	2.930
R(merge)	0.1930	0.1100	0.6440
R(meas)	0.2110	0.1200	0.7090
R(pim)	0.0830	0.0480	0.2930
CC(1/2)	-	0.972	0.784
Completeness [%]	99.4	99.2	98.8
Multiplicity	6.2	6.1	5.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.810	0.1100	0.1200	0.0480	0.972	99.2	6.1
7.810	-	6.200	0.1270	0.1380	0.0530	0.984	100.0	6.6
6.200	-	5.420	0.1350	0.1490	0.0610	0.979	98.0	5.7
5.420	-	4.920	0.1350	0.1470	0.0570	0.980	99.9	6.5
4.920	-	4.570	0.1340	0.1450	0.0570	0.983	99.8	6.5
4.570	-	4.300	0.1340	0.1450	0.0560	0.984	99.9	6.6
4.300	-	4.090	0.1470	0.1590	0.0610	0.981	99.7	6.5
4.090	-	3.910	0.1650	0.1820	0.0740	0.971	98.3	5.8
3.910	-	3.760	0.2070	0.2250	0.0890	0.965	99.6	6.3
3.760	-	3.630	0.2220	0.2410	0.0940	0.966	100.0	6.4
3.630	-	3.510	0.2520	0.2740	0.1060	0.952	99.7	6.5
3.510	-	3.410	0.2690	0.2920	0.1130	0.959	99.5	6.5
3.410	-	3.320	0.3190	0.3460	0.1330	0.960	99.8	6.6
3.320	-	3.240	0.3560	0.3860	0.1480	0.937	99.8	6.5
3.240	-	3.170	0.4060	0.4400	0.1690	0.926	99.4	6.6
3.170	-	3.100	0.4690	0.5100	0.1990	0.868	99.8	6.3
3.100	-	3.040	0.5260	0.5820	0.2430	0.785	97.3	5.7
3.040	-	2.980	0.5580	0.6180	0.2610	0.796	99.4	5.6
2.980	-	2.930	0.6440	0.7090	0.2930	0.784	98.8	5.7
2.930	-	2.880	0.6870	0.7600	0.3180	0.719	99.9	5.5