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

Data quality metrics extracted from 5e5r.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": "af68ef3c34e7915507090bf5b739e3fc",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 74.138,
    "b": 90.526,
    "c": 147.448,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.600],
    "number_observations": 356562,
    "number_observations_unique": 31166,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 11.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.690,2.600],
      "number_observations_unique": 2953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.588
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.690],
      "number_observations_unique": 3066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.800],
      "number_observations_unique": 3096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.930],
      "number_observations_unique": 3086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.300
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.080],
      "number_observations_unique": 3073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.280],
      "number_observations_unique": 3127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.600
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.530],
      "number_observations_unique": 3111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        }
      ]
    },
    {
      "resolution_limits": [4.450,3.880],
      "number_observations_unique": 3141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.450],
      "number_observations_unique": 3176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.600],
      "number_observations_unique": 3337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.600	5.600	2.690
R(merge)	0.1340	0.1030	0.4760
Completeness [%]	99.6	99.9	99.8
Multiplicity	11.4	13.3	8.0

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.600	0.1030	99.9	13.3
5.600	-	4.450	0.1130	100.0	14.0
4.450	-	3.880	0.1210	100.0	13.9
3.880	-	3.530	0.1470	100.0	13.2
3.530	-	3.280	0.1880	100.0	12.6
3.280	-	3.080	0.2250	100.0	12.0
3.080	-	2.930	0.2850	100.0	11.3
2.930	-	2.800	0.3930	100.0	10.2
2.800	-	2.690	0.4760	99.8	8.0
2.690	-	2.600	0.5880	96.3	5.3