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

Data quality metrics extracted from 5pza.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": "2d04c755e3da6df87562abeb4e67aa04",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.90,
    "b": 45.57,
    "c": 83.68,
    "alpha": 90.0,
    "beta": 101.9,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.290,1.590],
    "number_observations": 214105,
    "number_observations_unique": 57636,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "R(meas)",
        "value": 0.049
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 17.900
      },
      {
        "type": "Completeness",
        "value": 90.800
      },
      {
        "type": "Redundancy",
        "value": 3.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.590],
      "number_observations": 16323,
      "number_observations_unique": 4342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.593
        },
        {
          "type": "R(meas)",
          "value": 0.692
        },
        {
          "type": "R(pim)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.766
        }
      ]
    },
    {
      "resolution_limits": [31.290,7.110],
      "number_observations": 2613,
      "number_observations_unique": 732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 62.500
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	31.290	31.290
High resolution limit [Å]	1.590	7.110
R(merge)	0.0420	0.0270
R(meas)	0.0490	0.0320
R(pim)	0.0250	0.0170
CC(1/2)	0.999	0.997
Completeness [%]	90.8	95.5
Multiplicity	3.7	3.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
31.290	-	7.110	0.0270	0.0320	0.0170	0.997	95.5	3.6
1.630	-	1.590	0.5930	0.6920	0.3540	0.766	93.3	3.8