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

Data quality metrics extracted from 3kmx.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": "fadba6101a170d1f6cc3496cc87f2b52",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 86.395,
    "b": 89.335,
    "c": 131.218,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.70],
    "number_observations_unique": 111356,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 13.900
      },
      {
        "type": "Completeness",
        "value": 99.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations_unique": 10788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations_unique": 11005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations_unique": 11038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations_unique": 11085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations_unique": 11103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations_unique": 11145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations_unique": 11187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.54],
      "number_observations_unique": 11249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.91],
      "number_observations_unique": 11320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.66],
      "number_observations_unique": 11436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.700	3.660	1.760
R(merge)	0.0570	0.0270	0.2950
Completeness [%]	99.3	97.7	99.2

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

Resolution [Å]			R(merge)	Completeness [%]
50.000	-	3.660	0.0270	97.7
3.660	-	2.910	0.0380	100.0
2.910	-	2.540	0.0540	100.0
2.540	-	2.310	0.0720	100.0
2.310	-	2.140	0.0880	99.9
2.140	-	2.020	0.1130	99.8
2.020	-	1.910	0.1520	99.5
1.910	-	1.830	0.2150	99.4
1.830	-	1.760	0.2950	99.2
1.760	-	1.700	0.4010	97.4