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

Data quality metrics extracted from 4pff.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": "b9ff35af6c3ede2adb232576576c0a7a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 101.049,
    "b": 58.328,
    "c": 237.138,
    "alpha": 90.00,
    "beta": 90.01,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.300],
    "number_observations": 142117,
    "number_observations_unique": 58848,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 42.200
      },
      {
        "type": "Completeness",
        "value": 94.600
      },
      {
        "type": "Redundancy",
        "value": 2.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.380,2.300],
      "number_observations_unique": 5250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 85.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.380],
      "number_observations_unique": 5411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 88.200
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.480],
      "number_observations_unique": 5586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.590],
      "number_observations_unique": 5779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 93.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.730],
      "number_observations_unique": 6117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.900],
      "number_observations_unique": 6096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.120],
      "number_observations_unique": 6208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.430],
      "number_observations_unique": 6111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [4.950,3.930],
      "number_observations_unique": 6094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [30.000,4.950],
      "number_observations_unique": 6196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	2.480
High resolution limit [Å]	2.300	4.950	2.380
R(merge)	0.0320	0.0270	0.0570
Completeness [%]	94.6	96.5	88.2
Multiplicity	2.4	2.6	2.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
30.000	-	4.950	0.0270	96.5	2.6
4.950	-	3.930	0.0310	97.5	2.7
3.930	-	3.430	0.0290	98.7	2.7
3.430	-	3.120	0.0310	99.0	2.7
3.120	-	2.900	0.0360	99.1	2.5
2.900	-	2.730	0.0430	98.1	2.4
2.730	-	2.590	0.0510	93.5	2.2
2.590	-	2.480	0.0590	90.5	2.1
2.480	-	2.380	0.0570	88.2	2.1
2.380	-	2.300	0.0600	85.0	2.0