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

Data quality metrics extracted from 5rlo.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": "7a8dd0e7fffe8993cd47fa89140e1407",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 59.065,
    "b": 70.154,
    "c": 85.301,
    "alpha": 102.56,
    "beta": 96.34,
    "gamma": 112.24
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.280,2.100],
    "number_observations": 236373,
    "number_observations_unique": 68850,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "R(meas)",
        "value": 0.121
      },
      {
        "type": "R(pim)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 5.900
      },
      {
        "type": "Completeness",
        "value": 97.100
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations": 15918,
      "number_observations_unique": 4470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.288
        },
        {
          "type": "R(meas)",
          "value": 1.520
        },
        {
          "type": "R(pim)",
          "value": 0.798
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.388
        }
      ]
    },
    {
      "resolution_limits": [81.280,9.830],
      "number_observations": 2595,
      "number_observations_unique": 677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 24.000
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	81.280	81.280
High resolution limit [Å]	2.100	9.830
R(merge)	0.1020	0.0440
R(meas)	0.1210	0.0520
R(pim)	0.0650	0.0280
CC(1/2)	0.991	0.982
Completeness [%]	97.1	98.8
Multiplicity	3.4	3.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
81.280	-	9.830	0.0440	0.0520	0.0280	0.982	98.8	3.8
2.140	-	2.100	1.2880	1.5200	0.7980	0.388	94.3	3.6