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

Data quality metrics extracted from 4kxp.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": "7742b499192222300d962d738dbc4b49",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 59.544,
    "b": 166.382,
    "c": 78.946,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.090,2.700],
    "number_observations_unique": 19025,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 8.200
      },
      {
        "type": "Completeness",
        "value": 85.300
      },
      {
        "type": "Redundancy",
        "value": 2.380
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.800,2.700],
      "number_observations": 4220,
      "number_observations_unique": 1819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 84.100
        },
        {
          "type": "Redundancy",
          "value": 2.300
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.800],
      "number_observations": 4182,
      "number_observations_unique": 1865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 84.700
        },
        {
          "type": "Redundancy",
          "value": 2.240
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.910],
      "number_observations": 4097,
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 84.600
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.040],
      "number_observations": 4030,
      "number_observations_unique": 1853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 4.000
        },
        {
          "type": "Completeness",
          "value": 84.300
        },
        {
          "type": "Redundancy",
          "value": 2.170
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.200],
      "number_observations": 3971,
      "number_observations_unique": 1876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 84.900
        },
        {
          "type": "Redundancy",
          "value": 2.110
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.400],
      "number_observations": 3853,
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 6.500
        },
        {
          "type": "Completeness",
          "value": 83.900
        },
        {
          "type": "Redundancy",
          "value": 2.060
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.660],
      "number_observations": 3931,
      "number_observations_unique": 1879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 8.100
        },
        {
          "type": "Completeness",
          "value": 84.800
        },
        {
          "type": "Redundancy",
          "value": 2.080
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.030],
      "number_observations": 4311,
      "number_observations_unique": 1941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 10.700
        },
        {
          "type": "Completeness",
          "value": 86.300
        },
        {
          "type": "Redundancy",
          "value": 2.210
        }
      ]
    },
    {
      "resolution_limits": [5.810,4.610],
      "number_observations": 5886,
      "number_observations_unique": 2026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 89.300
        },
        {
          "type": "Redundancy",
          "value": 2.860
        }
      ]
    },
    {
      "resolution_limits": [36.090,5.810],
      "number_observations": 7178,
      "number_observations_unique": 2064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 16.200
        },
        {
          "type": "Completeness",
          "value": 85.900
        },
        {
          "type": "Redundancy",
          "value": 3.440
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	36.090	36.090	2.910
High resolution limit [Å]	2.700	5.810	2.800
R(merge)	0.0910	0.0510	0.2420
Completeness [%]	85.3	85.9	84.7
Multiplicity	2.4	3.4	2.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
36.090	-	5.810	0.0510	85.9	3.4
5.810	-	4.610	0.0600	89.3	2.9
4.610	-	4.030	0.0610	86.3	2.2
4.030	-	3.660	0.0850	84.8	3.1
3.660	-	3.400	0.0990	83.9	3.1
3.400	-	3.200	0.1310	84.9	2.1
3.200	-	3.040	0.1710	84.3	2.2
3.040	-	2.910	0.2050	84.6	2.2
2.910	-	2.800	0.2420	84.7	2.2
2.800	-	2.700	0.2690	84.1	2.3