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

Data quality metrics extracted from 4f5q.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": "2ff7c046ea39260e492c6e606f2d1062",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.139,
    "b": 77.629,
    "c": 54.953,
    "alpha": 90.0,
    "beta": 114.2,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28,2.25],
    "number_observations_unique": 112322,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "Completeness",
        "value": 98.2
      },
      {
        "type": "Redundancy",
        "value": 5.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.33,2.25],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.599
        },
        {
          "type": "I/SigI",
          "value": 2.38
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.33],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 3.83
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.42],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "I/SigI",
          "value": 4.45
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 4.4
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.53],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 6.25
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.67],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 9.02
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [3.05,2.83],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 11.60
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	28.000	3.050	2.420
High resolution limit [Å]	2.250	2.830	2.330
R(merge)	0.0980	0.1540	0.3230
Completeness [%]	98.2	100.0	99.7
Multiplicity	5.7	6.5	3.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
3.050	-	2.830	0.1540	100.0	6.5
2.830	-	2.670	0.2090	100.0	6.5
2.670	-	2.530	0.2910	100.0	6.5
2.530	-	2.420	0.3200	100.0	4.4
2.420	-	2.330	0.3230	99.7	3.7
2.330	-	2.250	0.5990	99.0	3.6