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

Data quality metrics extracted from 5r47.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": "44136f3986dd4eb2be4c9f800a3c6254",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 68.525,
    "b": 68.525,
    "c": 96.685,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.100],
    "number_observations": 1270168,
    "number_observations_unique": 88781,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 22.500
      },
      {
        "type": "Completeness",
        "value": 94.700
      },
      {
        "type": "Redundancy",
        "value": 14.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.140,1.100],
      "number_observations_unique": 5650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 61.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.140],
      "number_observations_unique": 8238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [1.240,1.180],
      "number_observations_unique": 9105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [1.300,1.240],
      "number_observations_unique": 9263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.300
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.300],
      "number_observations_unique": 9292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.390],
      "number_observations_unique": 9315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.300
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.490],
      "number_observations_unique": 9349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.800
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.640],
      "number_observations_unique": 9386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.900
        }
      ]
    },
    {
      "resolution_limits": [2.370,1.880],
      "number_observations_unique": 9506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.370],
      "number_observations_unique": 9677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 13.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.180
High resolution limit [Å]	1.100	2.370	1.140
R(merge)	0.0870	0.0750	0.1880
Completeness [%]	94.7	97.8	89.2
Multiplicity	14.3	13.8	9.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	2.370	0.0750	97.8	13.8
2.370	-	1.880	0.0860	100.0	17.7
1.880	-	1.640	0.1010	100.0	17.9
1.640	-	1.490	0.1170	100.0	17.8
1.490	-	1.390	0.1360	100.0	17.3
1.390	-	1.300	0.1470	100.0	14.1
1.300	-	1.240	0.1600	99.9	12.3
1.240	-	1.180	0.1700	98.7	11.1
1.180	-	1.140	0.1880	89.2	9.5
1.140	-	1.100	0.2240	61.0	8.7