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

Data quality metrics extracted from 4gn2.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": "a94c3d971dd0d755f39da3582aed760b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 45.169,
    "b": 47.488,
    "c": 108.903,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.010],
    "number_observations_unique": 16275,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.141
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.080,2.010],
      "number_observations_unique": 1591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.080],
      "number_observations_unique": 1596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.170],
      "number_observations_unique": 1612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.260],
      "number_observations_unique": 1585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.380],
      "number_observations_unique": 1603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.530],
      "number_observations_unique": 1601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.730],
      "number_observations_unique": 1644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.000],
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.440],
      "number_observations_unique": 1652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [30.000,4.330],
      "number_observations_unique": 1765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	2.170
High resolution limit [Å]	2.010	4.330	2.080
R(merge)	0.1410	0.0670	0.3610
Completeness [%]	100.0	99.8	100.0

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

Resolution [Å]			R(merge)	Completeness [%]
30.000	-	4.330	0.0670	99.8
4.330	-	3.440	0.0810	100.0
3.440	-	3.000	0.1120	100.0
3.000	-	2.730	0.1630	100.0
2.730	-	2.530	0.2040	100.0
2.530	-	2.380	0.2470	100.0
2.380	-	2.260	0.2840	100.0
2.260	-	2.170	0.3200	100.0
2.170	-	2.080	0.3610	100.0
2.080	-	2.010	0.4350	99.9