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

Data quality metrics extracted from 3sah.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": "82cce89d8a73a2a21d573e779f1ad2b9",
  "space_group_name": "P 4",
  "unit_cell": {
    "a": 141.0,
    "b": 141.0,
    "c": 58.4,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.0,2.65],
    "number_observations_unique": 65066,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 15.5
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 4.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 6378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 6545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 6537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 6479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.140],
      "number_observations_unique": 6548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.340],
      "number_observations_unique": 6521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 6542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 6515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.520],
      "number_observations_unique": 6506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [25.000,5.690],
      "number_observations_unique": 6495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	25.000	25.000	2.850
High resolution limit [Å]	2.650	5.690	2.740
R(merge)	0.0470	0.0230	0.2920
Completeness [%]	99.9	99.5	100.0
Multiplicity	4.1	4.3	3.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
25.000	-	5.690	0.0230	99.5	4.3
5.690	-	4.520	0.0290	100.0	4.4
4.520	-	3.950	0.0330	100.0	4.4
3.950	-	3.590	0.0460	100.0	4.3
3.590	-	3.340	0.0640	100.0	4.2
3.340	-	3.140	0.0980	100.0	4.1
3.140	-	2.980	0.1380	100.0	4.0
2.980	-	2.850	0.2050	99.8	3.9
2.850	-	2.740	0.2920	100.0	3.8
2.740	-	2.650	0.4020	99.8	3.8