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

Data quality metrics extracted from 4q78.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": "366923b614112911d25e38f13f6ff47a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.200,
    "b": 41.725,
    "c": 72.155,
    "alpha": 90.00,
    "beta": 104.36,
    "gamma": 90.00
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.902,0.950],
    "number_observations_unique": 108781,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 10.8
      },
      {
        "type": "Completeness",
        "value": 83.1
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.050,0.950],
      "number_observations": 38311,
      "number_observations_unique": 15490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 1.80
        },
        {
          "type": "Completeness",
          "value": 81.4
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    },
    {
      "resolution_limits": [1.120,1.050],
      "number_observations": 38587,
      "number_observations_unique": 15298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 2.00
        },
        {
          "type": "Completeness",
          "value": 85.1
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    },
    {
      "resolution_limits": [1.200,1.120],
      "number_observations": 35217,
      "number_observations_unique": 13835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 3.90
        },
        {
          "type": "Completeness",
          "value": 81.8
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.200],
      "number_observations": 37672,
      "number_observations_unique": 12879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 3.90
        },
        {
          "type": "Completeness",
          "value": 81.6
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.290],
      "number_observations": 41561,
      "number_observations_unique": 11411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 4.40
        },
        {
          "type": "Completeness",
          "value": 78.4
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.410],
      "number_observations": 49975,
      "number_observations_unique": 10405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 5.20
        },
        {
          "type": "Completeness",
          "value": 79.2
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.580],
      "number_observations": 55622,
      "number_observations_unique": 10925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 11.00
        },
        {
          "type": "Completeness",
          "value": 93.8
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [2.240,1.830],
      "number_observations": 41207,
      "number_observations_unique": 8254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 7.50
        },
        {
          "type": "Completeness",
          "value": 83.7
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.240],
      "number_observations": 32918,
      "number_observations_unique": 6848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 13.10
        },
        {
          "type": "Completeness",
          "value": 89.5
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [21.077,3.160],
      "number_observations": 12047,
      "number_observations_unique": 3436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 18.50
        },
        {
          "type": "Completeness",
          "value": 80.0
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	69.902	21.077	1.120
High resolution limit [Å]	0.950	3.160	1.050
R(merge)	0.0560	0.0310	0.2290
Completeness [%]	83.1	80.0	85.1
Multiplicity	3.5	3.5	2.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
21.077	-	3.160	0.0310	80.0	3.5
3.160	-	2.240	0.0390	89.5	4.8
2.240	-	1.830	0.0640	83.7	5.0
1.830	-	1.580	0.0540	93.8	5.1
1.580	-	1.410	0.1140	79.2	4.8
1.410	-	1.290	0.1110	78.4	3.6
1.290	-	1.200	0.1360	81.6	2.9
1.200	-	1.120	0.1310	81.8	2.5
1.120	-	1.050	0.2290	85.1	2.5
1.050	-	0.950	0.3750	81.4	2.5