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

Data quality metrics extracted from 6p5u.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": "3846ba445610e1b49c729a75a15e9e43",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 99.28,
    "b": 130.96,
    "c": 115.91,
    "alpha": 90.00,
    "beta": 90.68,
    "gamma": 90.00
  },
  "wavelengths": [1.45860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.960,2.100],
    "number_observations": 235067,
    "number_observations_unique": 85256,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.126
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "R(pim)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 2.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations": 12059,
      "number_observations_unique": 4549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.684
        },
        {
          "type": "R(meas)",
          "value": 0.854
        },
        {
          "type": "R(pim)",
          "value": 0.504
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.553
        }
      ]
    },
    {
      "resolution_limits": [46.960,11.110],
      "number_observations": 1484,
      "number_observations_unique": 538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 30.500
        },
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	46.960	46.960
High resolution limit [Å]	2.100	11.110
R(merge)	0.1260	0.0470
R(meas)	0.1560	0.0610
R(pim)	0.0910	0.0380
CC(1/2)	0.989	0.968
Completeness [%]	98.9	88.9
Multiplicity	2.8	2.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
46.960	-	11.110	0.0470	0.0610	0.0380	0.968	88.9	2.8
2.140	-	2.100	0.6840	0.8540	0.5040	0.553	99.6	2.7