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

Data quality metrics extracted from 4o0p.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": "19537e904029f12701758cf32fcd4f31",
  "space_group_name": "P 64",
  "unit_cell": {
    "a": 150.28,
    "b": 150.28,
    "c": 145.95,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98044],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.6500,3.800],
    "number_observations_unique": 18551,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.392
      },
      {
        "type": "I/SigI",
        "value": 4.720
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 10.97
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.900,3.800],
      "number_observations": 15753,
      "number_observations_unique": 1362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.513
        },
        {
          "type": "R(meas)",
          "value": 4.725
        },
        {
          "type": "I/SigI",
          "value": 1.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.6
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.900],
      "number_observations": 14559,
      "number_observations_unique": 1275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.245
        },
        {
          "type": "R(meas)",
          "value": 3.400
        },
        {
          "type": "I/SigI",
          "value": 1.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.4
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.000],
      "number_observations": 50244,
      "number_observations_unique": 4710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.692
        },
        {
          "type": "R(meas)",
          "value": 1.781
        },
        {
          "type": "I/SigI",
          "value": 1.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.7
        }
      ]
    },
    {
      "resolution_limits": [8.000,4.500],
      "number_observations": 101200,
      "number_observations_unique": 9177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(meas)",
          "value": 0.531
        },
        {
          "type": "I/SigI",
          "value": 5.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.0
        }
      ]
    },
    {
      "resolution_limits": [15.000,8.000],
      "number_observations": 18715,
      "number_observations_unique": 1717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 12.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.9
        }
      ]
    },
    {
      "resolution_limits": [48.6500,15.000],
      "number_observations": 2971,
      "number_observations_unique": 310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 12.480
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 9.6
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	48.650	48.650	4.000
High resolution limit [Å]	3.800	15.000	3.900
R(merge)	0.3920	0.1470	3.2450
R(meas)	-	0.1560	3.4000
Completeness [%]	99.9	96.9	100.0
Multiplicity	11.0	9.6	11.4

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]	Multiplicity
48.650	-	15.000	0.1470	0.1560	96.9	9.6
15.000	-	8.000	0.1490	0.1560	100.0	10.9
8.000	-	4.500	0.5050	0.5310	100.0	11.0
4.500	-	4.000	1.6920	1.7810	100.0	10.7
4.000	-	3.900	3.2450	3.4000	100.0	11.4
3.900	-	3.800	4.5130	4.7250	100.0	11.6