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

Data quality metrics extracted from 4k05.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": "17289a4171f6d6d09a41763e2b7c9dd4",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 54.08,
    "b": 88.41,
    "c": 159.54,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96109,0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.469,1.65],
    "number_observations_unique": 91531,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 10.110
      },
      {
        "type": "Completeness",
        "value": 95.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.710,1.650],
      "number_observations": 30562,
      "number_observations_unique": 15720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 87.300
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.710],
      "number_observations": 38117,
      "number_observations_unique": 17720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.780],
      "number_observations": 36798,
      "number_observations_unique": 17053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.860],
      "number_observations": 37778,
      "number_observations_unique": 17458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.080,1.960],
      "number_observations": 36335,
      "number_observations_unique": 16787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.080],
      "number_observations": 37375,
      "number_observations_unique": 17167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.240],
      "number_observations": 36673,
      "number_observations_unique": 16789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.460],
      "number_observations": 37831,
      "number_observations_unique": 17234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 13.6
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [3.550,2.820],
      "number_observations": 37116,
      "number_observations_unique": 16854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 20.5
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [29.469,3.550],
      "number_observations": 37403,
      "number_observations_unique": 16983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 28.6
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	29.469	29.469	1.780
High resolution limit [Å]	1.650	3.550	1.710
R(merge)	0.0660	0.0250	0.3790
Completeness [%]	95.4	94.8	97.4

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

Resolution [Å]			R(merge)	Completeness [%]
29.469	-	3.550	0.0250	94.8
3.550	-	2.820	0.0360	94.8
2.820	-	2.460	0.0610	95.7
2.460	-	2.240	0.0790	96.2
2.240	-	2.080	0.0980	97.1
2.080	-	1.960	0.1380	96.6
1.960	-	1.860	0.1890	97.0
1.860	-	1.780	0.2780	97.4
1.780	-	1.710	0.3790	97.4
1.710	-	1.650	0.4980	87.3