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

Data quality metrics extracted from 4pmd.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": "a4cc647848cfc6b9f66888e02e890f2c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.319,
    "b": 80.817,
    "c": 115.190,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.700],
    "number_observations": 634627,
    "number_observations_unique": 43766,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 16.900
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 14.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.700],
      "number_observations_unique": 4267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations_unique": 4303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.830],
      "number_observations_unique": 4277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.910],
      "number_observations_unique": 4329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.020],
      "number_observations_unique": 4289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.140],
      "number_observations_unique": 4382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.310],
      "number_observations_unique": 4373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.540],
      "number_observations_unique": 4407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [3.660,2.910],
      "number_observations_unique": 4494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.660],
      "number_observations_unique": 4645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 13.500
        }
      ]
    }
  ]

}

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)	0.0840	0.0670	0.1560
Completeness [%]	98.9	98.7	98.6
Multiplicity	14.5	13.5	14.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.660	0.0670	98.7	13.5
3.660	-	2.910	0.0820	99.7	14.3
2.910	-	2.540	0.0820	99.5	14.6
2.540	-	2.310	0.0810	99.1	14.7
2.310	-	2.140	0.0970	99.3	14.7
2.140	-	2.020	0.1070	99.1	14.7
2.020	-	1.910	0.1150	98.4	14.7
1.910	-	1.830	0.1540	98.5	14.7
1.830	-	1.760	0.1560	98.6	14.6
1.760	-	1.700	0.1980	97.8	14.5