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

Data quality metrics extracted from 3q3t.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": "3ceacc7a894f97bf46daa15ae4d5b399",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 54.253,
    "b": 97.585,
    "c": 148.651,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97640],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.359,2.600],
    "number_observations_unique": 24777,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 12.200
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 3.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.690,2.600],
      "number_observations_unique": 2258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.690],
      "number_observations_unique": 2410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.800],
      "number_observations_unique": 2453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.930],
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.080],
      "number_observations_unique": 2488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.280],
      "number_observations_unique": 2479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.530],
      "number_observations_unique": 2510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [4.450,3.880],
      "number_observations_unique": 2507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.450],
      "number_observations_unique": 2548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [46.359,5.600],
      "number_observations_unique": 2672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	46.359	46.359	2.800
High resolution limit [Å]	2.600	5.600	2.690
R(merge)	0.0730	0.0450	0.2640
Completeness [%]	99.0	99.3	98.5
Multiplicity	3.9	3.7	3.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
46.359	-	5.600	0.0450	99.3	3.7
5.600	-	4.450	0.0410	100.0	4.0
4.450	-	3.880	0.0470	100.0	4.0
3.880	-	3.530	0.0620	100.0	4.0
3.530	-	3.280	0.0810	100.0	4.0
3.280	-	3.080	0.1160	100.0	4.1
3.080	-	2.930	0.1500	100.0	4.1
2.930	-	2.800	0.1990	100.0	4.1
2.800	-	2.690	0.2640	98.5	3.6
2.690	-	2.600	0.2920	92.0	2.9