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

Data quality metrics extracted from 4jgm.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": "b197767a6e46204fcbce7c607f234ddb",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 65.94,
    "b": 65.94,
    "c": 65.30,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.0],
    "number_observations_unique": 3061,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "Completeness",
        "value": 88
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.17,3.00],
      "number_observations_unique": 495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.17],
      "number_observations_unique": 503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.28
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.38],
      "number_observations_unique": 527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.19
        },
        {
          "type": "I/SigI",
          "value": 9.3
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [4.07,3.66],
      "number_observations_unique": 509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.09
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 99
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [4.76,4.07],
      "number_observations_unique": 527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "I/SigI",
          "value": 15.0
        },
        {
          "type": "Completeness",
          "value": 99
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [6.46,4.76],
      "number_observations_unique": 532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 19.5
        },
        {
          "type": "Completeness",
          "value": 98
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.46],
      "number_observations_unique": 385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 98
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.380
High resolution limit [Å]	3.000	6.460	3.170
R(merge)	0.0880	0.0600	0.2800
Completeness [%]	88.0	98.0	100.0
Multiplicity	-	3.3	3.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.460	0.0600	98.0	3.3
6.460	-	4.760	0.0600	98.0	3.3
4.760	-	4.070	0.0700	99.0	3.4
4.070	-	3.660	0.0900	99.0	3.4
3.660	-	3.380	0.1900	100.0	3.5
3.380	-	3.170	0.2800	100.0	3.4
3.170	-	3.000	0.5100	99.5	3.4