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

Data quality metrics extracted from 3b5j.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": "ee7b450bf6d377279e4c16e5fb6cdb32",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 179.2,
    "b": 34.6,
    "c": 38.0,
    "alpha": 90.0,
    "beta": 98.4,
    "gamma": 90.0
  },
  "wavelengths": [0.84230],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.000],
    "number_observations_unique": 14635,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 8.930
      },
      {
        "type": "Completeness",
        "value": 91.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.20,2.00],
      "number_observations": 6749,
      "number_observations_unique": 3599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 92.40
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.20],
      "number_observations": 4918,
      "number_observations_unique": 2572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 93.90
        }
      ]
    },
    {
      "resolution_limits": [2.60,2.40],
      "number_observations": 3466,
      "number_observations_unique": 1821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 94.10
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.60],
      "number_observations": 2597,
      "number_observations_unique": 1344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 93.50
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.80],
      "number_observations": 1930,
      "number_observations_unique": 1025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 94.10
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.00],
      "number_observations": 3137,
      "number_observations_unique": 1614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 91.90
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.50],
      "number_observations": 1724,
      "number_observations_unique": 886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 17.5
        },
        {
          "type": "Completeness",
          "value": 89.50
        }
      ]
    },
    {
      "resolution_limits": [5.00,4.00],
      "number_observations": 1730,
      "number_observations_unique": 882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 19.5
        },
        {
          "type": "Completeness",
          "value": 88.80
        }
      ]
    },
    {
      "resolution_limits": [6.00,5.00],
      "number_observations": 785,
      "number_observations_unique": 388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 18.6
        },
        {
          "type": "Completeness",
          "value": 87.60
        }
      ]
    },
    {
      "resolution_limits": [10.00,6.00],
      "number_observations": 860,
      "number_observations_unique": 408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 20.8
        },
        {
          "type": "Completeness",
          "value": 82.80
        }
      ]
    },
    {
      "resolution_limits": [20,10.00],
      "number_observations": 194,
      "number_observations_unique": 96,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 64.90
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	20.000	20.000	2.400
High resolution limit [Å]	2.000	10.000	2.200
R(merge)	0.0760	0.0360	0.1950
Completeness [%]	91.9	64.9	93.9

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

Resolution [Å]			R(merge)	Completeness [%]
20.000	-	10.000	0.0360	64.9
10.000	-	6.000	0.0340	82.8
6.000	-	5.000	0.0400	87.6
5.000	-	4.000	0.0430	88.8
4.000	-	3.500	0.0500	89.5
3.500	-	3.000	0.0660	91.9
3.000	-	2.800	0.0920	94.1
2.800	-	2.600	0.1210	93.5
2.600	-	2.400	0.1450	94.1
2.400	-	2.200	0.1950	93.9
2.200	-	2.000	0.2910	92.4