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

Data quality metrics extracted from 4ebu.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": "ed964dc02e19f777de8994d32510e1b7",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 94.308,
    "b": 94.308,
    "c": 82.959,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [82.959,2.000],
    "number_observations_unique": 29081,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "I/SigI",
        "value": 8.5
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 5.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.000],
      "number_observations": 22918,
      "number_observations_unique": 4209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.665
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.4
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.110],
      "number_observations": 21877,
      "number_observations_unique": 4009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.240],
      "number_observations": 20341,
      "number_observations_unique": 3726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 19258,
      "number_observations_unique": 3525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.580],
      "number_observations": 17651,
      "number_observations_unique": 3228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.830],
      "number_observations": 16081,
      "number_observations_unique": 2947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.160],
      "number_observations": 14150,
      "number_observations_unique": 2598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.4
        }
      ]
    },
    {
      "resolution_limits": [4.470,3.650],
      "number_observations": 12077,
      "number_observations_unique": 2236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.4
        }
      ]
    },
    {
      "resolution_limits": [6.320,4.470],
      "number_observations": 9195,
      "number_observations_unique": 1737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 9.3
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    },
    {
      "resolution_limits": [36.638,6.320],
      "number_observations": 4043,
      "number_observations_unique": 866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 15.1
        },
        {
          "type": "Completeness",
          "value": 85.7
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	82.959	36.638	2.240
High resolution limit [Å]	2.000	6.320	2.110
R(merge)	0.1170	0.0430	0.4650
Completeness [%]	99.5	85.7	100.0
Multiplicity	5.4	4.7	5.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
36.638	-	6.320	0.0430	85.7	4.7
6.320	-	4.470	0.0640	99.8	5.3
4.470	-	3.650	0.0920	100.0	5.4
3.650	-	3.160	0.0910	100.0	5.4
3.160	-	2.830	0.0940	100.0	5.5
2.830	-	2.580	0.1390	100.0	5.5
2.580	-	2.390	0.2130	100.0	5.5
2.390	-	2.240	0.3250	100.0	5.5
2.240	-	2.110	0.4650	100.0	5.5
2.110	-	2.000	0.6650	100.0	5.4