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

Data quality metrics extracted from 3epo.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": "8f41daff4094194aaab2cc8235a418d6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 63.021,
    "b": 103.193,
    "c": 83.105,
    "alpha": 90.00,
    "beta": 102.17,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations_unique": 56042,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.137
      },
      {
        "type": "Completeness",
        "value": 94.100
      },
      {
        "type": "Redundancy",
        "value": 2.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "number_observations_unique": 4522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 76.20
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.18],
      "number_observations_unique": 5058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 85.40
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.26],
      "number_observations_unique": 5455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 92.10
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.37],
      "number_observations_unique": 5688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 95.40
        },
        {
          "type": "Redundancy",
          "value": 2.50
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.49],
      "number_observations_unique": 5799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 98.00
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.65],
      "number_observations_unique": 5937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 2.90
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.85],
      "number_observations_unique": 5910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.14],
      "number_observations_unique": 5893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.59],
      "number_observations_unique": 5933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.52],
      "number_observations_unique": 5901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 97.20
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.100	4.520	2.180
R(merge)	0.1370	0.0960	0.3110
Completeness [%]	94.1	97.2	85.4
Multiplicity	2.7	3.0	2.0

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.520	0.0960	97.2	3.0
4.520	-	3.590	0.1110	98.9	3.0
3.590	-	3.140	0.1300	99.3	3.0
3.140	-	2.850	0.1610	99.4	3.0
2.850	-	2.650	0.2040	99.2	2.9
2.650	-	2.490	0.2500	98.0	2.7
2.490	-	2.370	0.2850	95.4	2.5
2.370	-	2.260	0.3030	92.1	2.2
2.260	-	2.180	0.3110	85.4	2.0
2.180	-	2.100	0.3450	76.2	1.8