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

Data quality metrics extracted from 4ydl.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": "cf1f944e154602330453c32623dca445",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.330,
    "b": 213.089,
    "c": 68.185,
    "alpha": 90.00,
    "beta": 90.17,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.800],
    "number_observations": 607672,
    "number_observations_unique": 175625,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 13.900
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.800],
      "number_observations_unique": 8706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.721
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 8761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.591
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 8763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.900],
      "number_observations_unique": 8649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.636
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.940],
      "number_observations_unique": 8783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.980],
      "number_observations_unique": 8824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.030],
      "number_observations_unique": 8760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.080],
      "number_observations_unique": 8707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.130],
      "number_observations_unique": 8764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.200],
      "number_observations_unique": 8731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.270],
      "number_observations_unique": 8757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.350],
      "number_observations_unique": 8782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.440],
      "number_observations_unique": 8821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.550],
      "number_observations_unique": 8721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.690],
      "number_observations_unique": 8791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.860],
      "number_observations_unique": 8836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.080],
      "number_observations_unique": 8873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.390],
      "number_observations_unique": 8860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.880,3.880],
      "number_observations_unique": 8906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.880],
      "number_observations_unique": 8830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	4.880	1.830
R(merge)	0.0630	0.0440	0.5910
Completeness [%]	99.0	98.3	99.0
Multiplicity	3.5	3.6	3.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.880	0.0440	98.3	3.6
4.880	-	3.880	0.0430	99.8	3.7
3.880	-	3.390	0.0510	99.9	3.7
3.390	-	3.080	0.0630	99.9	3.6
3.080	-	2.860	0.0720	99.5	3.6
2.860	-	2.690	0.0700	99.1	3.5
2.690	-	2.550	0.0750	98.9	3.5
2.550	-	2.440	0.0860	99.0	3.5
2.440	-	2.350	0.0980	99.1	3.5
2.350	-	2.270	0.1280	98.8	3.4
2.270	-	2.200	0.1810	98.4	3.3
2.200	-	2.130	0.1520	99.3	3.4
2.130	-	2.080	0.1910	99.2	3.4
2.080	-	2.030	0.2390	98.7	3.4
2.030	-	1.980	0.2580	98.9	3.4
1.980	-	1.940	0.3260	99.0	3.4
1.940	-	1.900	0.6360	98.2	3.3
1.900	-	1.860	0.5360	98.8	3.4
1.860	-	1.830	0.5910	99.0	3.3
1.830	-	1.800	0.7210	98.9	3.2