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

Data quality metrics extracted from 2pxw.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": "e492e7e162cbf5745cbd1cf5c56d344b",
  "space_group_name": "P 62 2 2",
  "unit_cell": {
    "a": 102.204,
    "b": 102.204,
    "c": 269.375,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.400],
    "number_observations_unique": 33832,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "I/SigI",
        "value": 8.500
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 13.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.40],
      "number_observations_unique": 3287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.620
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.30
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.49],
      "number_observations_unique": 3312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.80
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.59],
      "number_observations_unique": 3296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.80
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.70],
      "number_observations_unique": 3326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.90
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.85],
      "number_observations_unique": 3327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.80
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.02],
      "number_observations_unique": 3336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 13.80
        }
      ]
    },
    {
      "resolution_limits": [3.58,3.26],
      "number_observations_unique": 3366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.50
        }
      ]
    },
    {
      "resolution_limits": [4.10,3.58],
      "number_observations_unique": 3419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.30
        }
      ]
    },
    {
      "resolution_limits": [5.16,4.10],
      "number_observations_unique": 3458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.30
        }
      ]
    },
    {
      "resolution_limits": [30.00,5.16],
      "number_observations_unique": 3705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	2.590
High resolution limit [Å]	2.400	5.160	2.490
R(merge)	0.0960	0.0460	0.5450
Completeness [%]	100.0	99.9	100.0
Multiplicity	13.5	12.5	13.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
30.000	-	5.160	0.0460	99.9	12.5
5.160	-	4.100	0.0480	100.0	13.3
4.100	-	3.580	0.0650	100.0	13.3
3.580	-	3.260	0.0840	100.0	13.5
3.260	-	3.020	0.1150	99.9	13.8
3.020	-	2.850	0.1900	100.0	13.8
2.850	-	2.700	0.2690	100.0	13.9
2.700	-	2.590	0.4030	100.0	13.8
2.590	-	2.490	0.5450	100.0	13.8
2.490	-	2.400	0.6200	100.0	13.3