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

Data quality metrics extracted from 3oye.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": "f79ab8692a45a2c6c317230610be93c0",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 159.50,
    "b": 159.50,
    "c": 123.11,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98011],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.014,2.740],
    "number_observations_unique": 41952,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.154
      },
      {
        "type": "I/SigI",
        "value": 6.100
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.890,2.740],
      "number_observations": 28685,
      "number_observations_unique": 6051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.862
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.890],
      "number_observations": 27463,
      "number_observations_unique": 5755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.060],
      "number_observations": 25838,
      "number_observations_unique": 5397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.270],
      "number_observations": 24152,
      "number_observations_unique": 5061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.540],
      "number_observations": 22070,
      "number_observations_unique": 4654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.870],
      "number_observations": 19776,
      "number_observations_unique": 4220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.330],
      "number_observations": 17260,
      "number_observations_unique": 3734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [6.130,5.000],
      "number_observations": 14363,
      "number_observations_unique": 3184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [8.660,6.130],
      "number_observations": 10682,
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [39.014,8.660],
      "number_observations": 6210,
      "number_observations_unique": 1397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	39.014	39.014	3.060
High resolution limit [Å]	2.740	8.660	2.890
R(merge)	0.1540	0.0660	0.5360
Completeness [%]	99.6	95.9	99.9
Multiplicity	4.7	4.4	4.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
39.014	-	8.660	0.0660	95.9	4.4
8.660	-	6.130	0.0940	99.1	4.3
6.130	-	5.000	0.1440	99.0	4.5
5.000	-	4.330	0.1310	99.4	4.6
4.330	-	3.870	0.1280	99.6	4.7
3.870	-	3.540	0.1480	99.7	4.7
3.540	-	3.270	0.2070	99.8	4.8
3.270	-	3.060	0.3540	99.8	4.8
3.060	-	2.890	0.5360	99.9	4.8
2.890	-	2.740	0.8620	99.9	4.7