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

Data quality metrics extracted from 4lxk.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": "d526b587131dc2becf86261135e54923",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 82.291,
    "b": 103.540,
    "c": 100.428,
    "alpha": 90.00,
    "beta": 104.27,
    "gamma": 90.00
  },
  "wavelengths": [0.99998],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.050],
    "number_observations_unique": 102028,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 9.700
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.120,2.050],
      "number_observations_unique": 10188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.120],
      "number_observations_unique": 10154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.210],
      "number_observations_unique": 10172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.310],
      "number_observations_unique": 10203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.430],
      "number_observations_unique": 10223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.580],
      "number_observations_unique": 10185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.780],
      "number_observations_unique": 10228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.060],
      "number_observations_unique": 10189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [4.420,3.510],
      "number_observations_unique": 10285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.420],
      "number_observations_unique": 10201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.050	4.420	2.120
R(merge)	0.0570	0.0370	0.2920
Completeness [%]	99.8	98.0	100.0
Multiplicity	4.7	4.6	4.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.420	0.0370	98.0	4.6
4.420	-	3.510	0.0510	100.0	4.7
3.510	-	3.060	0.0550	100.0	4.7
3.060	-	2.780	0.0640	100.0	4.7
2.780	-	2.580	0.0860	100.0	4.7
2.580	-	2.430	0.1130	100.0	4.7
2.430	-	2.310	0.1560	100.0	4.7
2.310	-	2.210	0.2110	100.0	4.7
2.210	-	2.120	0.2920	100.0	4.7
2.120	-	2.050	0.3950	100.0	4.6