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

Data quality metrics extracted from 4qdl.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": "9e057f2ac594f690d272a98a57f684e3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 92.764,
    "b": 127.402,
    "c": 96.640,
    "alpha": 90.00,
    "beta": 100.89,
    "gamma": 90.00
  },
  "wavelengths": [1.00100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.987,2.700],
    "number_observations_unique": 60631,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 11.500
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.700],
      "number_observations": 33861,
      "number_observations_unique": 8825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.695
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.850],
      "number_observations": 32001,
      "number_observations_unique": 8350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.404
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.020],
      "number_observations": 30111,
      "number_observations_unique": 7837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.230],
      "number_observations": 28050,
      "number_observations_unique": 7301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.490],
      "number_observations": 25922,
      "number_observations_unique": 6738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 9.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.820],
      "number_observations": 23476,
      "number_observations_unique": 6105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 15.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.270],
      "number_observations": 20634,
      "number_observations_unique": 5377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [6.040,4.930],
      "number_observations": 17547,
      "number_observations_unique": 4582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [8.540,6.040],
      "number_observations": 13464,
      "number_observations_unique": 3542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 28.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [47.987,8.540],
      "number_observations": 7218,
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 24.000
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	47.987	47.987	3.020
High resolution limit [Å]	2.700	8.540	2.850
R(merge)	0.0670	0.0170	0.4040
Completeness [%]	100.0	99.5	100.0
Multiplicity	3.8	3.7	3.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
47.987	-	8.540	0.0170	99.5	3.7
8.540	-	6.040	0.0230	100.0	3.8
6.040	-	4.930	0.0320	100.0	3.8
4.930	-	4.270	0.0320	100.0	3.8
4.270	-	3.820	0.0470	100.0	3.8
3.820	-	3.490	0.0800	100.0	3.8
3.490	-	3.230	0.1430	100.0	3.8
3.230	-	3.020	0.2630	100.0	3.8
3.020	-	2.850	0.4040	100.0	3.8
2.850	-	2.700	0.6950	100.0	3.8