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

Data quality metrics extracted from 3hne.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": "957734bc4016032ad9d709486cc1a602",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 69.147,
    "b": 114.372,
    "c": 222.474,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations_unique": 32613,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.131
      },
      {
        "type": "I/SigI",
        "value": 9.755
      },
      {
        "type": "Completeness",
        "value": 91.700
      },
      {
        "type": "Redundancy",
        "value": 6.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.11,3.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.657
        },
        {
          "type": "Completeness",
          "value": 93.80
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.11],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.517
        },
        {
          "type": "Completeness",
          "value": 93.10
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.23],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 93.50
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [3.56,3.38],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 92.20
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.56],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "Completeness",
          "value": 90.10
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    },
    {
      "resolution_limits": [4.07,3.78],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 90.30
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [4.48,4.07],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 88.90
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [5.13,4.48],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 88.30
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [6.46,5.13],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 93.70
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.46],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 93.20
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.230
High resolution limit [Å]	3.000	6.460	3.110
R(merge)	0.1310	0.0550	0.5170
Completeness [%]	91.7	93.2	93.1
Multiplicity	6.6	7.2	6.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.460	0.0550	93.2	7.2
6.460	-	5.130	0.0840	93.7	6.5
5.130	-	4.480	0.0930	88.3	6.3
4.480	-	4.070	0.1130	88.9	6.4
4.070	-	3.780	0.1570	90.3	6.7
3.780	-	3.560	0.2480	90.1	6.2
3.560	-	3.380	0.3030	92.2	7.1
3.380	-	3.230	0.4030	93.5	7.1
3.230	-	3.110	0.5170	93.1	6.7
3.110	-	3.000	0.6570	93.8	6.0