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

Data quality metrics extracted from 4gmu.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": "bd0fc03bfd80478f3a7e47107ad848ad",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 60.546,
    "b": 85.521,
    "c": 118.755,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.0,1.200],
    "number_observations_unique": 188021,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 18.9
      },
      {
        "type": "Completeness",
        "value": 97.9
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.240,1.200],
      "number_observations_unique": 17840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "Completeness",
          "value": 94.0
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.240],
      "number_observations_unique": 18998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [1.350,1.290],
      "number_observations_unique": 18936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.350],
      "number_observations_unique": 19026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.420],
      "number_observations_unique": 19086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.510],
      "number_observations_unique": 19054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.630],
      "number_observations_unique": 19086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.790],
      "number_observations_unique": 19051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.050],
      "number_observations_unique": 18926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [100.000,2.590],
      "number_observations_unique": 18018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 90.3
        },
        {
          "type": "Redundancy",
          "value": 4.1
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	1.290
High resolution limit [Å]	1.200	2.590	1.240
R(merge)	0.0400	0.0220	0.2880
Completeness [%]	97.9	90.3	99.6
Multiplicity	3.9	4.1	3.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
100.000	-	2.590	0.0220	90.3	4.1
2.590	-	2.050	0.0400	97.7	4.0
2.050	-	1.790	0.0420	99.1	4.0
1.790	-	1.630	0.0550	99.5	4.0
1.630	-	1.510	0.0750	99.7	4.0
1.510	-	1.420	0.1120	99.8	4.0
1.420	-	1.350	0.1650	99.8	4.0
1.350	-	1.290	0.2190	99.7	3.9
1.290	-	1.240	0.2880	99.6	3.9
1.240	-	1.200	0.3490	94.0	3.2