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

Data quality metrics extracted from 3wc4.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": "6aecec3dae56e8298ae06372f889dd73",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.202,
    "b": 55.195,
    "c": 86.224,
    "alpha": 90.00,
    "beta": 105.07,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.85],
    "number_observations_unique": 38766,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 12.3
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.92,1.85],
      "number_observations_unique": 3856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.92],
      "number_observations_unique": 3837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.99],
      "number_observations_unique": 3891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.08],
      "number_observations_unique": 3883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.33,2.19],
      "number_observations_unique": 3852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.33],
      "number_observations_unique": 3870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.76,2.51],
      "number_observations_unique": 3886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.76],
      "number_observations_unique": 3875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [3.99,3.16],
      "number_observations_unique": 3854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [50.0,3.99],
      "number_observations_unique": 3962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.990
High resolution limit [Å]	1.850	3.990	1.920
R(merge)	0.0990	0.0520	0.3110
Completeness [%]	99.1	98.3	99.4
Multiplicity	3.6	3.4	3.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.990	0.0520	98.3	3.4
3.990	-	3.160	0.0630	98.1	3.5
3.160	-	2.760	0.0910	99.2	3.5
2.760	-	2.510	0.1150	99.4	3.6
2.510	-	2.330	0.1380	99.2	3.6
2.330	-	2.190	0.1590	99.5	3.7
2.190	-	2.080	0.1810	99.6	3.7
2.080	-	1.990	0.2290	99.5	3.7
1.990	-	1.920	0.3110	99.4	3.7
1.920	-	1.850	0.4220	99.2	3.6