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

Data quality metrics extracted from 4rnc.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": "86eb79bf6f1afc88e9f290df68a27801",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 212.926,
    "b": 45.383,
    "c": 77.443,
    "alpha": 90.00,
    "beta": 105.82,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.95],
    "number_observations_unique": 52476,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 12.900
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.020,1.950],
      "number_observations_unique": 5179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.020],
      "number_observations_unique": 5238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations_unique": 5175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.200],
      "number_observations_unique": 5184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.310],
      "number_observations_unique": 5212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.460],
      "number_observations_unique": 5276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.650],
      "number_observations_unique": 5217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.330,2.910],
      "number_observations_unique": 5272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.330],
      "number_observations_unique": 5284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.200],
      "number_observations_unique": 5439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	1.950	4.200	2.020
R(merge)	0.0790	0.0430	0.4330
Completeness [%]	100.0	100.0	99.9
Multiplicity	4.0	4.1	3.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.200	0.0430	100.0	4.1
4.200	-	3.330	0.0600	99.9	4.2
3.330	-	2.910	0.0810	100.0	4.1
2.910	-	2.650	0.1130	100.0	4.1
2.650	-	2.460	0.1560	100.0	4.1
2.460	-	2.310	0.1940	100.0	4.0
2.310	-	2.200	0.2330	99.9	4.0
2.200	-	2.100	0.3100	99.9	3.9
2.100	-	2.020	0.4330	99.9	3.9
2.020	-	1.950	0.5940	100.0	3.8