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

Data quality metrics extracted from 5i81.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": "d126d7312226ad747ba438ee65f55c74",
  "space_group_name": "P 64 2 2",
  "unit_cell": {
    "a": 132.629,
    "b": 132.629,
    "c": 189.565,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.28304,1.07213],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.250],
    "number_observations": 909267,
    "number_observations_unique": 88092,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "R(meas)",
        "value": 0.096
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 9.300
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 10.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.330,2.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.732
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.606
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.300
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.670],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.360],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.300
        }
      ]
    },
    {
      "resolution_limits": [4.850,3.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.420
High resolution limit [Å]	2.250	4.850	2.330
R(merge)	0.0920	0.0530	0.6060
R(meas)	0.0960	-	-
R(pim)	0.0290	-	-
Completeness [%]	99.5	99.9	99.9
Multiplicity	10.3	11.1	8.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.850	0.0530	99.9	11.1
4.850	-	3.850	0.0680	100.0	11.1
3.850	-	3.360	0.0860	100.0	11.3
3.360	-	3.050	0.1220	100.0	11.4
3.050	-	2.830	0.1840	100.0	11.4
2.830	-	2.670	0.2590	100.0	11.4
2.670	-	2.530	0.3490	100.0	11.3
2.530	-	2.420	0.4770	100.0	10.6
2.420	-	2.330	0.6060	99.9	8.4
2.330	-	2.250	0.7320	94.9	5.0