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

Data quality metrics extracted from 5dlt.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": "af3a5ed470c62d5cb27c82a75950aecb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 53.671,
    "b": 63.482,
    "c": 70.715,
    "alpha": 98.72,
    "beta": 105.80,
    "gamma": 99.97
  },
  "wavelengths": [0.97935],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.020,1.600],
    "number_observations": 205646,
    "number_observations_unique": 105202,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 92.100
      },
      {
        "type": "Redundancy",
        "value": 2.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.600],
      "number_observations": 9720,
      "number_observations_unique": 5091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.868
        },
        {
          "type": "R(pim)",
          "value": 0.815
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.437
        }
      ]
    },
    {
      "resolution_limits": [44.020,8.760],
      "number_observations": 1345,
      "number_observations_unique": 643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 23.900
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	44.020	44.020
High resolution limit [Å]	1.600	8.760
R(merge)	0.0650	0.0290
R(pim)	0.0610	0.0270
CC(1/2)	0.997	0.996
Completeness [%]	92.1	92.0
Multiplicity	2.0	2.1

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
44.020	-	8.760	0.0290	0.0270	0.996	92.0	2.1
1.630	-	1.600	0.8680	0.8150	0.437	88.9	1.9