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

Data quality metrics extracted from 4eh5.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": "8e1d6fc2a33de729dde2d5e17787bd4f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 65.08,
    "b": 74.77,
    "c": 77.63,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45,2.000],
    "number_observations_unique": 26101,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 23.100
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 5.01
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.100,2.000],
      "number_observations": 17574,
      "number_observations_unique": 3523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "I/SigI",
          "value": 4.830
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 15540,
      "number_observations_unique": 2908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 7.460
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.200],
      "number_observations": 12679,
      "number_observations_unique": 2410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 9.760
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.300],
      "number_observations": 10399,
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 13.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.400],
      "number_observations": 8347,
      "number_observations_unique": 1725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 16.150
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.500],
      "number_observations": 7516,
      "number_observations_unique": 1475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 20.310
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.600],
      "number_observations": 12180,
      "number_observations_unique": 2347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 25.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.800],
      "number_observations": 9089,
      "number_observations_unique": 1801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 31.190
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "number_observations": 13486,
      "number_observations_unique": 2845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 37.990
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 8014,
      "number_observations_unique": 1627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 44.790
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 7466,
      "number_observations_unique": 1619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 46.070
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 3682,
      "number_observations_unique": 738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 48.250
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 3708,
      "number_observations_unique": 806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 46.580
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [45,10.000],
      "number_observations": 1122,
      "number_observations_unique": 245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 48.020
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	45.000	45.000	2.200
High resolution limit [Å]	2.000	10.000	2.100
R(merge)	0.0330	0.0210	0.2040
Completeness [%]	99.4	96.8	99.9
Multiplicity	5.0	-	-

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

Resolution [Å]			R(merge)	Completeness [%]
45.000	-	10.000	0.0210	96.8
10.000	-	6.000	0.0210	98.7
6.000	-	5.000	0.0240	99.3
5.000	-	4.000	0.0260	98.0
4.000	-	3.500	0.0290	99.4
3.500	-	3.000	0.0340	99.1
3.000	-	2.800	0.0420	99.6
2.800	-	2.600	0.0540	99.9
2.600	-	2.500	0.0670	99.1
2.500	-	2.400	0.0840	99.7
2.400	-	2.300	0.1080	99.8
2.300	-	2.200	0.1610	99.7
2.200	-	2.100	0.2040	99.9
2.100	-	2.000	0.3110	99.7