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

Data quality metrics extracted from 4ubz.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": "7c53ad91b1ce84f1ed0aeec53c4ab035",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 11.609,
    "b": 18.107,
    "c": 17.843,
    "alpha": 90.00,
    "beta": 105.24,
    "gamma": 90.00
  },
  "wavelengths": [0.77490],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.000],
    "number_observations": 9659,
    "number_observations_unique": 3289,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 83.200
      },
      {
        "type": "Redundancy",
        "value": 2.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.040,1.000],
      "number_observations_unique": 239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 59.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.080,1.040],
      "number_observations_unique": 268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 68.900
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [1.130,1.080],
      "number_observations_unique": 294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 76.000
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.130],
      "number_observations_unique": 331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 83.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [1.260,1.190],
      "number_observations_unique": 328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 84.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [1.360,1.260],
      "number_observations_unique": 323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 83.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.360],
      "number_observations_unique": 367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.490],
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.150,1.710],
      "number_observations_unique": 388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.150],
      "number_observations_unique": 394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.080
High resolution limit [Å]	1.000	2.150	1.040
R(merge)	0.0740	0.0560	0.1120
Completeness [%]	83.2	95.2	68.9
Multiplicity	2.9	3.9	2.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	2.150	0.0560	95.2	3.9
2.150	-	1.710	0.0690	96.3	3.5
1.710	-	1.490	0.0810	91.8	3.3
1.490	-	1.360	0.0910	91.3	3.1
1.360	-	1.260	0.0970	83.9	2.9
1.260	-	1.190	0.0980	84.3	2.7
1.190	-	1.130	0.1070	83.6	2.6
1.130	-	1.080	0.1090	76.0	2.4
1.080	-	1.040	0.1120	68.9	2.1
1.040	-	1.000	0.1130	59.6	2.0