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

Data quality metrics extracted from 4s2a.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": "b4fdedf9974e40cc8da7053ba01002ed",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 116.657,
    "b": 68.922,
    "c": 97.620,
    "alpha": 90.0,
    "beta": 120.3,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.930],
    "number_observations_unique": 13613,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.153
      },
      {
        "type": "I/SigI",
        "value": 5.700
      },
      {
        "type": "Completeness",
        "value": 94.200
      },
      {
        "type": "Redundancy",
        "value": 2.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.030,2.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.517
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.300
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.470],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [4.380,3.980],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [5.010,4.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [6.310,5.010],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.310],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.160
High resolution limit [Å]	2.930	6.310	3.030
R(merge)	0.1530	0.0720	0.4280
Completeness [%]	94.2	89.8	96.6
Multiplicity	2.4	2.4	2.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.310	0.0720	89.8	2.4
6.310	-	5.010	0.0950	90.8	2.4
5.010	-	4.380	0.0920	94.4	2.4
4.380	-	3.980	0.1030	94.9	2.5
3.980	-	3.690	0.1340	96.6	2.5
3.690	-	3.470	0.1760	90.3	2.2
3.470	-	3.300	0.2180	95.4	2.3
3.300	-	3.160	0.3050	96.2	2.4
3.160	-	3.030	0.4280	96.6	2.4
3.030	-	2.930	0.5170	97.3	2.4