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

Data quality metrics extracted from 5i86.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": "fea4063708432a2edd841665d20b693e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 33.993,
    "b": 42.002,
    "c": 49.800,
    "alpha": 96.77,
    "beta": 109.70,
    "gamma": 99.39
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.050],
    "number_observations": 239112,
    "number_observations_unique": 108956,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 13.000
      },
      {
        "type": "Completeness",
        "value": 92.700
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.090,1.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "Completeness",
          "value": 87.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [1.130,1.090],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 89.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.240,1.180],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.320,1.240],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.430],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.570],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.260,1.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.260],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.130
High resolution limit [Å]	1.050	2.260	1.090
R(merge)	0.0320	0.0210	0.2660
Completeness [%]	92.7	95.8	89.4
Multiplicity	2.2	2.2	2.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	2.260	0.0210	95.8	2.2
2.260	-	1.800	0.0260	96.5	2.2
1.800	-	1.570	0.0410	95.4	2.2
1.570	-	1.430	0.0590	94.4	2.2
1.430	-	1.320	0.0860	93.3	2.2
1.320	-	1.240	0.1160	92.3	2.2
1.240	-	1.180	0.1470	91.4	2.2
1.180	-	1.130	0.1930	90.6	2.2
1.130	-	1.090	0.2660	89.4	2.2
1.090	-	1.050	0.3760	87.8	2.1