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

Data quality metrics extracted from 4dqs.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": "9e5d358045d8101408bf8b16c5a2bcf1",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 88.41,
    "b": 93.41,
    "c": 105.76,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.11580],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100,1.660],
    "number_observations_unique": 103591,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 22.180
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.660],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "I/SigI",
          "value": 3.340
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.760],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "I/SigI",
          "value": 5.740
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.880],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 10.230
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 17.710
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.220],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 25.620
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 33.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.510,2.870],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 45.150
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.950,3.510],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 57.190
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [100,4.950],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 63.570
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	1.880
High resolution limit [Å]	1.660	4.950	1.760
R(merge)	0.0410	0.0170	0.2800
Completeness [%]	99.8	97.9	100.0
Multiplicity	4.8	-	-

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

Resolution [Å]			R(merge)	Completeness [%]
100.000	-	4.950	0.0170	97.9
4.950	-	3.510	0.0200	99.8
3.510	-	2.870	0.0260	99.9
2.870	-	2.480	0.0370	99.9
2.480	-	2.220	0.0530	99.4
2.220	-	2.030	0.0790	99.9
2.030	-	1.880	0.1500	99.8
1.880	-	1.760	0.2800	100.0
1.760	-	1.660	0.4890	99.9