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

Data quality metrics extracted from 5ctx.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": "9a127bfcc0a32a66f0fb804a88daac10",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 142.892,
    "b": 55.655,
    "c": 51.213,
    "alpha": 90.00,
    "beta": 100.55,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.010,1.600],
    "number_observations": 117786,
    "number_observations_unique": 51605,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 10.400
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 2.270
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.660,1.600],
      "number_observations": 11092,
      "number_observations_unique": 5057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.190
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.660],
      "number_observations": 11406,
      "number_observations_unique": 5160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 2.210
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.720],
      "number_observations": 11437,
      "number_observations_unique": 5177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 2.210
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.800],
      "number_observations": 11501,
      "number_observations_unique": 5176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 3.800
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.220
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.900],
      "number_observations": 11630,
      "number_observations_unique": 5195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 2.240
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.020],
      "number_observations": 11812,
      "number_observations_unique": 5189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 2.270
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.170],
      "number_observations": 11986,
      "number_observations_unique": 5238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 8.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.280
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.390],
      "number_observations": 12127,
      "number_observations_unique": 5210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 12.500
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.310
        }
      ]
    },
    {
      "resolution_limits": [3.450,2.740],
      "number_observations": 12342,
      "number_observations_unique": 5177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 19.800
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.340
        }
      ]
    },
    {
      "resolution_limits": [45.010,3.450],
      "number_observations": 12453,
      "number_observations_unique": 5026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 37.600
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 2.380
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	45.010	45.010	1.720
High resolution limit [Å]	1.600	3.450	1.660
R(merge)	0.0460	0.0260	0.2530
Completeness [%]	98.8	93.9	99.0
Multiplicity	2.3	2.4	2.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
45.010	-	3.450	0.0260	93.9	2.4
3.450	-	2.740	0.0370	98.4	2.3
2.740	-	2.390	0.0550	99.7	2.3
2.390	-	2.170	0.0740	100.0	2.3
2.170	-	2.020	0.1030	99.8	2.3
2.020	-	1.900	0.1380	99.8	2.2
1.900	-	1.800	0.1800	99.5	2.2
1.800	-	1.720	0.2110	99.3	2.2
1.720	-	1.660	0.2530	99.0	2.2
1.660	-	1.600	0.2970	98.4	2.2