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

Data quality metrics extracted from 2g8l.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": "258a7ff2f6c20737f23bfe22531d8458",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 88.859,
    "b": 88.859,
    "c": 81.499,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000,0.97960,0.97970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.76,2.040],
    "number_observations_unique": 45685,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 12.280
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 3.78
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.11,2.04],
      "number_observations": 13092,
      "number_observations_unique": 3925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.437
        },
        {
          "type": "I/SigI",
          "value": 2.93
        },
        {
          "type": "Completeness",
          "value": 96.90
        },
        {
          "type": "Redundancy",
          "value": 3.39
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.11],
      "number_observations": 17825,
      "number_observations_unique": 4658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 95.40
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.20],
      "number_observations": 16746,
      "number_observations_unique": 4366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.30],
      "number_observations": 17033,
      "number_observations_unique": 4434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    },
    {
      "resolution_limits": [2.57,2.42],
      "number_observations": 17173,
      "number_observations_unique": 4468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.57],
      "number_observations": 17523,
      "number_observations_unique": 4545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [3.04,2.77],
      "number_observations": 16947,
      "number_observations_unique": 4397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [3.48,3.04],
      "number_observations": 17785,
      "number_observations_unique": 4630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 18.1
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [40.76,3.48],
      "number_observations": 17412,
      "number_observations_unique": 4589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 21.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.760	40.760	2.200
High resolution limit [Å]	2.040	3.480	2.110
R(merge)	0.0670	0.0480	0.3030
Completeness [%]	99.7	99.8	95.4
Multiplicity	3.8	-	-

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.760	-	3.480	0.0480	99.8	-
3.480	-	3.040	0.0560	99.6	-
3.040	-	2.770	0.0780	99.3	-
2.770	-	2.570	0.1020	98.5	-
2.570	-	2.420	0.1390	98.3	-
2.420	-	2.300	0.1810	97.5	-
2.300	-	2.200	0.2420	96.7	-
2.200	-	2.110	0.3030	95.4	-
2.110	-	2.040	0.4370	96.9	3.4