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

Data quality metrics extracted from 7g99.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": "438a05534b8f19bb497244caa41b7ffa",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 70.926,
    "b": 70.926,
    "c": 195.874,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92124],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [98.040,1.780],
    "number_observations": 1299863,
    "number_observations_unique": 48956,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.756
      },
      {
        "type": "R(meas)",
        "value": 0.770
      },
      {
        "type": "R(pim)",
        "value": 0.148
      },
      {
        "type": "I/SigI",
        "value": 6.600
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 26.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.820,1.780],
      "number_observations": 75213,
      "number_observations_unique": 2825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 139.653
        },
        {
          "type": "R(pim)",
          "value": 26.748
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 26.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.268
        }
      ]
    },
    {
      "resolution_limits": [98.040,8.910],
      "number_observations": 9563,
      "number_observations_unique": 504,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 37.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	98.040	98.040
High resolution limit [Å]	1.780	8.910
R(merge)	0.7560	-
R(meas)	0.7700	0.0630
R(pim)	0.1480	0.0140
CC(1/2)	0.998	0.999
Completeness [%]	99.9	100.0
Multiplicity	26.6	19.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
98.040	-	8.910	-	0.0630	0.0140	0.999	100.0	19.0
1.820	-	1.780	0.0620	139.6530	26.7480	0.268	99.1	26.6