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

Data quality metrics extracted from 4er7.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": "908dc0ab2519b12ad4e5d4822f3244cc",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 150.617,
    "b": 150.617,
    "c": 52.800,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97931],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.233,2.2],
    "number_observations_unique": 34959,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.116
      },
      {
        "type": "I/SigI",
        "value": 13.200
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 11.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.320,2.200],
      "number_observations": 57845,
      "number_observations_unique": 5068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.835
        },
        {
          "type": "I/SigI",
          "value": 0.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.320],
      "number_observations": 54895,
      "number_observations_unique": 4797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.460],
      "number_observations": 51973,
      "number_observations_unique": 4539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.630],
      "number_observations": 48254,
      "number_observations_unique": 4216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.840],
      "number_observations": 44534,
      "number_observations_unique": 3887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.110],
      "number_observations": 40392,
      "number_observations_unique": 3527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 7.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.480],
      "number_observations": 35603,
      "number_observations_unique": 3117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.020],
      "number_observations": 30164,
      "number_observations_unique": 2656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 5.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [6.960,4.920],
      "number_observations": 23338,
      "number_observations_unique": 2076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 6.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.200
        }
      ]
    },
    {
      "resolution_limits": [43.233,6.960],
      "number_observations": 10118,
      "number_observations_unique": 1076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 12.500
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	43.233	43.233	2.460
High resolution limit [Å]	2.200	6.960	2.320
R(merge)	0.1160	0.0470	0.5300
Completeness [%]	99.7	91.0	100.0
Multiplicity	11.4	9.4	11.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
43.233	-	6.960	0.0470	91.0	9.4
6.960	-	4.920	0.0900	100.0	11.2
4.920	-	4.020	0.1160	100.0	11.4
4.020	-	3.480	0.0980	100.0	11.4
3.480	-	3.110	0.0810	100.0	11.5
3.110	-	2.840	0.1200	100.0	11.5
2.840	-	2.630	0.2010	100.0	11.4
2.630	-	2.460	0.3330	100.0	11.5
2.460	-	2.320	0.5300	100.0	11.4
2.320	-	2.200	0.8350	100.0	11.4