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

Data quality metrics extracted from 5xih.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": "187c330f66f3812cd3fb1eef86461758",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 76.710,
    "b": 90.763,
    "c": 93.034,
    "alpha": 89.71,
    "beta": 80.58,
    "gamma": 75.77
  },
  "wavelengths": [0.97970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.200],
    "number_observations_unique": 118866,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.020
      },
      {
        "type": "R(meas)",
        "value": 0.024
      },
      {
        "type": "R(pim)",
        "value": 0.014
      },
      {
        "type": "I/SigI",
        "value": 13.500
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 2.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.200],
      "number_observations_unique": 5841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "R(pim)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.760],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.010
        },
        {
          "type": "R(meas)",
          "value": 0.012
        },
        {
          "type": "R(pim)",
          "value": 0.006
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.140],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.008
        },
        {
          "type": "R(meas)",
          "value": 0.010
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.970,4.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.008
        },
        {
          "type": "R(meas)",
          "value": 0.009
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.970],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.008
        },
        {
          "type": "R(meas)",
          "value": 0.009
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	4.140
High resolution limit [Å]	2.200	5.970	3.760
R(merge)	0.0200	0.0080	0.0100
R(meas)	0.0240	0.0090	0.0120
R(pim)	0.0140	0.0050	0.0060
CC(1/2)	-	0.988	0.996
Completeness [%]	98.5	99.7	99.3
Multiplicity	2.8	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
50.000	-	5.970	0.0080	0.0090	0.0050	0.988	99.7	2.8
5.970	-	4.740	0.0080	0.0090	0.0050	0.997	99.6	2.8
4.740	-	4.140	0.0080	0.0100	0.0050	0.995	99.3	2.8
4.140	-	3.760	0.0100	0.0120	0.0060	0.996	99.3	2.8
2.240	-	2.200	0.1900	0.2400	0.1440	0.917	97.4	2.8