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

Data quality metrics extracted from 2p6w.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": "14cec4da45f2cbeeb307d7e64201d34d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 43.229,
    "b": 63.017,
    "c": 44.772,
    "alpha": 90.00,
    "beta": 115.42,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,1.500],
    "number_observations_unique": 31588,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 15.300
      },
      {
        "type": "Completeness",
        "value": 90.600
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations_unique": 1256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "Completeness",
          "value": 36.20
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations_unique": 2544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 73.70
        },
        {
          "type": "Redundancy",
          "value": 2.10
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations_unique": 3385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "Completeness",
          "value": 97.90
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations_unique": 3442,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations_unique": 3464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations_unique": 3481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations_unique": 3469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations_unique": 3486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.56],
      "number_observations_unique": 3495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [30.00,3.23],
      "number_observations_unique": 3566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	1.620
High resolution limit [Å]	1.500	3.230	1.550
R(merge)	0.0670	0.0360	0.3580
Completeness [%]	90.6	99.8	73.7
Multiplicity	3.4	3.7	2.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
30.000	-	3.230	0.0360	99.8	3.7
3.230	-	2.560	0.0590	99.9	3.7
2.560	-	2.240	0.0790	99.9	3.6
2.240	-	2.040	0.1020	99.8	3.6
2.040	-	1.890	0.1430	99.6	3.5
1.890	-	1.780	0.1960	99.4	3.5
1.780	-	1.690	0.2810	98.9	3.5
1.690	-	1.620	0.3480	97.9	3.2
1.620	-	1.550	0.3580	73.7	2.1
1.550	-	1.500	0.4290	36.2	1.7