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

Data quality metrics extracted from 3ogp.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": "1947a05e56ac61d00fe63f46117076dd",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 81.17,
    "b": 81.17,
    "c": 33.59,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97945],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27,1.700],
    "number_observations_unique": 27120,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 12.800
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 2.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.790,1.700],
      "number_observations": 10421,
      "number_observations_unique": 3841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.790],
      "number_observations": 10682,
      "number_observations_unique": 3805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.900],
      "number_observations": 10038,
      "number_observations_unique": 3537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.030],
      "number_observations": 9510,
      "number_observations_unique": 3328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.190],
      "number_observations": 8501,
      "number_observations_unique": 2997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 11.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.400],
      "number_observations": 7872,
      "number_observations_unique": 2713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.690],
      "number_observations": 6926,
      "number_observations_unique": 2432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 15.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.100],
      "number_observations": 6008,
      "number_observations_unique": 2045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 16.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [5.380,3.800],
      "number_observations": 4521,
      "number_observations_unique": 1576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 14.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [26.569,5.380],
      "number_observations": 2465,
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 16.6
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	27.000	26.569	1.900
High resolution limit [Å]	1.700	5.380	1.790
R(merge)	0.0510	0.0370	0.2080
Completeness [%]	99.5	98.0	100.0
Multiplicity	2.8	2.9	2.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
26.569	-	5.380	0.0370	98.0	2.9
5.380	-	3.800	0.0410	100.0	2.9
3.800	-	3.100	0.0350	100.0	2.9
3.100	-	2.690	0.0400	100.0	2.8
2.690	-	2.400	0.0490	100.0	2.9
2.400	-	2.190	0.0630	100.0	2.8
2.190	-	2.030	0.0860	100.0	2.9
2.030	-	1.900	0.1310	100.0	2.8
1.900	-	1.790	0.2080	100.0	2.8
1.790	-	1.700	0.3460	97.1	2.7