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

Data quality metrics extracted from 3bnl.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": "9a3ebdea94b6c9b36a2632bbc8ece15c",
  "space_group_name": "I 4",
  "unit_cell": {
    "a": 73.599,
    "b": 73.599,
    "c": 63.496,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91636],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.800,2.602],
    "number_observations_unique": 5295,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 9.400
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.74,2.602],
      "number_observations": 5724,
      "number_observations_unique": 780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.74],
      "number_observations": 5283,
      "number_observations_unique": 722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.91],
      "number_observations": 4927,
      "number_observations_unique": 675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 9.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [3.36,3.11],
      "number_observations": 4711,
      "number_observations_unique": 649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 12.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [3.68,3.36],
      "number_observations": 4149,
      "number_observations_unique": 573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 14.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.68],
      "number_observations": 3787,
      "number_observations_unique": 531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [4.75,4.11],
      "number_observations": 3304,
      "number_observations_unique": 471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [5.81,4.75],
      "number_observations": 2684,
      "number_observations_unique": 401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [8.22,5.81],
      "number_observations": 2062,
      "number_observations_unique": 313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 13.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [36.80,8.22],
      "number_observations": 1116,
      "number_observations_unique": 180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	36.800	36.800	2.910
High resolution limit [Å]	2.602	8.220	2.740
R(merge)	0.0510	0.0480	0.1440
Completeness [%]	99.9	98.4	100.0
Multiplicity	7.1	6.2	7.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
36.800	-	8.220	0.0480	98.4	6.2
8.220	-	5.810	0.0330	100.0	6.6
5.810	-	4.750	0.0440	100.0	6.7
4.750	-	4.110	0.0540	100.0	7.0
4.110	-	3.680	0.0440	100.0	7.1
3.680	-	3.360	0.0430	100.0	7.2
3.360	-	3.110	0.0490	100.0	7.3
3.110	-	2.910	0.0730	100.0	7.3
2.910	-	2.740	0.1440	100.0	7.3
2.740	-	2.602	0.2860	100.0	7.3