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

Data quality metrics extracted from 3iho.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": "dcf0ecea8cf4c4827fbac912a12b2670",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 83.541,
    "b": 83.541,
    "c": 73.956,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.71,2.697],
    "number_observations_unique": 5287,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 6.300
      },
      {
        "type": "Completeness",
        "value": 93.700
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.80,2.697],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "Completeness",
          "value": 64.30
        },
        {
          "type": "Redundancy",
          "value": 2.60
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "Completeness",
          "value": 79.30
        },
        {
          "type": "Redundancy",
          "value": 2.90
        }
      ]
    },
    {
      "resolution_limits": [3.04,2.91],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 94.20
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [3.20,3.04],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [3.40,3.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.66],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [4.62,4.03],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [5.81,4.62],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [40.00,5.81],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	51.710	40.000	2.910
High resolution limit [Å]	2.697	5.810	2.800
R(merge)	0.0900	0.0390	0.3220
Completeness [%]	93.7	99.9	79.3
Multiplicity	3.7	4.2	2.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.000	-	5.810	0.0390	99.9	4.2
5.810	-	4.620	0.0680	100.0	4.0
4.620	-	4.030	0.0840	100.0	4.1
4.030	-	3.660	0.1190	100.0	4.1
3.660	-	3.400	0.1350	100.0	4.0
3.400	-	3.200	0.1690	99.9	3.9
3.200	-	3.040	0.2160	99.0	3.6
3.040	-	2.910	0.3040	94.2	3.1
2.910	-	2.800	0.3220	79.3	2.9
2.800	-	2.697	0.3150	64.3	2.6