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

Data quality metrics extracted from 3en4.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": "33055d2409f3804e5445637fe3b68a1c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.370,
    "b": 63.143,
    "c": 73.938,
    "alpha": 100.63,
    "beta": 88.68,
    "gamma": 90.40
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.550],
    "number_observations_unique": 23940,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 12.414
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.55],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "Completeness",
          "value": 95.00
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.64],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "Completeness",
          "value": 97.70
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.75],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.87],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.02],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.21],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [3.81,3.46],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [4.36,3.81],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [5.49,4.36],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.49],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.550	5.490	2.640
R(merge)	0.1010	0.0540	0.3870
Completeness [%]	98.4	99.8	97.7
Multiplicity	3.8	4.0	3.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.490	0.0540	99.8	4.0
5.490	-	4.360	0.0650	99.3	3.8
4.360	-	3.810	0.0740	99.2	3.9
3.810	-	3.460	0.0940	98.9	3.9
3.460	-	3.210	0.1200	98.9	3.9
3.210	-	3.020	0.1750	98.6	3.9
3.020	-	2.870	0.2280	98.5	3.9
2.870	-	2.750	0.3030	98.2	3.9
2.750	-	2.640	0.3870	97.7	3.7
2.640	-	2.550	0.4720	95.0	3.3