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

Data quality metrics extracted from 5pbn.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": "1b2f1519ae6aac26bd0aad2063112a67",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 81.879,
    "b": 97.194,
    "c": 58.214,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.110,1.860],
    "number_observations": 125472,
    "number_observations_unique": 19776,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.078
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 15.800
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 6.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.860],
      "number_observations": 5683,
      "number_observations_unique": 1146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.882
        },
        {
          "type": "R(meas)",
          "value": 0.978
        },
        {
          "type": "R(pim)",
          "value": 0.412
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 87.100
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.835
        }
      ]
    },
    {
      "resolution_limits": [29.110,8.710],
      "number_observations": 1372,
      "number_observations_unique": 225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 51.400
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	29.110	29.110
High resolution limit [Å]	1.860	8.710
R(merge)	0.0710	0.0270
R(meas)	0.0780	0.0290
R(pim)	0.0310	0.0110
CC(1/2)	0.999	1.000
Completeness [%]	99.0	97.7
Multiplicity	6.3	6.1

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
29.110	-	8.710	0.0270	0.0290	0.0110	1.000	97.7	6.1
1.900	-	1.860	0.8820	0.9780	0.4120	0.835	87.1	5.0