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

Data quality metrics extracted from 3oy4.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": "33fb00723d0aa1256bb319aeaca1ffbb",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.719,
    "b": 57.714,
    "c": 62.030,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.760],
    "number_observations_unique": 18412,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 7.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.820,1.760],
      "number_observations_unique": 1739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.820],
      "number_observations_unique": 1787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.414
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.900],
      "number_observations_unique": 1783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.980],
      "number_observations_unique": 1800,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.090],
      "number_observations_unique": 1827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.220],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.390],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.630],
      "number_observations_unique": 1881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.010],
      "number_observations_unique": 1902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.790],
      "number_observations_unique": 2015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.760	3.790	1.820
R(merge)	0.0850	0.0550	0.4140
Completeness [%]	98.0	99.3	96.4
Multiplicity	7.2	7.4	6.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.790	0.0550	99.3	7.4
3.790	-	3.010	0.0600	99.6	7.7
3.010	-	2.630	0.0830	99.5	7.8
2.630	-	2.390	0.1100	98.5	7.8
2.390	-	2.220	0.1340	98.8	7.8
2.220	-	2.090	0.1540	97.9	7.8
2.090	-	1.980	0.2070	97.8	7.7
1.980	-	1.900	0.2830	97.1	7.6
1.900	-	1.820	0.4140	96.4	6.7
1.820	-	1.760	0.3880	94.8	3.9