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

Data quality metrics extracted from 4do4.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": "1fffb6ad9b103cab003e11c1e22b16af",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 154.055,
    "b": 114.624,
    "c": 68.630,
    "alpha": 90.00,
    "beta": 95.82,
    "gamma": 90.00
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.400],
    "number_observations_unique": 228468,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 13.600
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 5.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.420,1.400],
      "number_observations_unique": 10879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.842
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.420],
      "number_observations_unique": 11194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.777
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.450],
      "number_observations_unique": 11235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.679
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.480],
      "number_observations_unique": 11413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.597
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.510],
      "number_observations_unique": 11440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations_unique": 11406,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.426
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.580],
      "number_observations_unique": 11460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.620],
      "number_observations_unique": 11470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.660],
      "number_observations_unique": 11520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.710],
      "number_observations_unique": 11448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations_unique": 11550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.830],
      "number_observations_unique": 11477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.900],
      "number_observations_unique": 11530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.990],
      "number_observations_unique": 11529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.090],
      "number_observations_unique": 11554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.220],
      "number_observations_unique": 11491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.390],
      "number_observations_unique": 11566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.630],
      "number_observations_unique": 11519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.020],
      "number_observations_unique": 11562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.800],
      "number_observations_unique": 11225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.800	1.420
R(merge)	0.0580	0.0360	0.7770
Completeness [%]	98.9	95.8	96.6
Multiplicity	5.1	5.3	4.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.800	0.0360	95.8	5.3
3.800	-	3.020	0.0410	99.3	5.2
3.020	-	2.630	0.0490	99.5	5.2
2.630	-	2.390	0.0560	99.8	5.2
2.390	-	2.220	0.0600	99.7	5.3
2.220	-	2.090	0.0660	99.8	5.3
2.090	-	1.990	0.0770	99.7	5.3
1.990	-	1.900	0.0960	99.8	5.3
1.900	-	1.830	0.1210	99.7	5.3
1.830	-	1.760	0.1490	99.7	5.3
1.760	-	1.710	0.1880	99.7	5.3
1.710	-	1.660	0.2340	99.5	5.2
1.660	-	1.620	0.3000	99.4	5.2
1.620	-	1.580	0.3600	99.2	5.2
1.580	-	1.540	0.4260	99.2	5.1
1.540	-	1.510	0.5140	99.1	5.1
1.510	-	1.480	0.5970	98.9	4.9
1.480	-	1.450	0.6790	98.3	4.6
1.450	-	1.420	0.7770	96.6	4.3
1.420	-	1.400	0.8420	94.9	4.0