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

Data quality metrics extracted from 4m8k.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": "0fe4cf2b899444cdca05f271aa70a058",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.244,
    "b": 72.319,
    "c": 62.900,
    "alpha": 90.00,
    "beta": 91.53,
    "gamma": 90.00
  },
  "wavelengths": [0.97971,0.91837,0.97908],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.142,1.90],
    "number_observations_unique": 34218,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 8.210
      },
      {
        "type": "Completeness",
        "value": 94.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations": 11355,
      "number_observations_unique": 6441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.643
        },
        {
          "type": "I/SigI",
          "value": 1.33
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 11951,
      "number_observations_unique": 6565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations": 11449,
      "number_observations_unique": 6344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations": 11149,
      "number_observations_unique": 6316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations": 11084,
      "number_observations_unique": 6387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 12417,
      "number_observations_unique": 6808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations": 11820,
      "number_observations_unique": 6557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations": 11502,
      "number_observations_unique": 6514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 11.3
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.250],
      "number_observations": 11850,
      "number_observations_unique": 6496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 20.1
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [29.140,4.080],
      "number_observations": 11773,
      "number_observations_unique": 6591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 24.7
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	29.142	29.140	2.050
High resolution limit [Å]	1.900	4.080	1.970
R(merge)	0.0750	0.0260	0.4120
Completeness [%]	94.9	94.8	95.6
Multiplicity	-	-	-

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
29.140	-	4.080	0.0260	94.8	-
4.080	-	3.250	0.0340	96.2	-
3.250	-	2.840	0.0620	95.5	-
2.840	-	2.580	0.1130	96.0	-
2.580	-	2.390	0.1570	96.3	-
2.390	-	2.250	0.2170	93.8	-
2.250	-	2.140	0.2680	94.7	-
2.140	-	2.050	0.3250	95.5	-
2.050	-	1.970	0.4120	95.6	-
1.970	-	1.900	0.6430	90.8	3.4