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

Data quality metrics extracted from 3syl.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": "05c5987129dfbb61bfbf0fcf077912cc",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 76.128,
    "b": 93.141,
    "c": 106.102,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.098,2.894],
    "number_observations_unique": 15101,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 15.000
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.160,3.000],
      "number_observations": 8278,
      "number_observations_unique": 2192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.160],
      "number_observations": 7904,
      "number_observations_unique": 2094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.350],
      "number_observations": 7321,
      "number_observations_unique": 1941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.590],
      "number_observations": 6835,
      "number_observations_unique": 1807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 6.900
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.240,3.870],
      "number_observations": 6328,
      "number_observations_unique": 1671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 11.000
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.240],
      "number_observations": 5688,
      "number_observations_unique": 1510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 15.100
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [5.480,4.740],
      "number_observations": 4993,
      "number_observations_unique": 1341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 15.500
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [6.710,5.480],
      "number_observations": 4246,
      "number_observations_unique": 1144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 14.000
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [9.490,6.710],
      "number_observations": 3230,
      "number_observations_unique": 886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 27.800
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [46.098,9.490],
      "number_observations": 1799,
      "number_observations_unique": 515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 42.100
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	46.098	46.098	3.350
High resolution limit [Å]	2.894	9.490	3.160
R(merge)	0.0780	0.0150	0.2860
Completeness [%]	96.9	93.6	98.1
Multiplicity	3.7	3.5	3.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
46.098	-	9.490	0.0150	93.6	3.5
9.490	-	6.710	0.0240	94.5	3.6
6.710	-	5.480	0.0520	95.9	3.7
5.480	-	4.740	0.0470	96.3	3.7
4.740	-	4.240	0.0490	96.7	3.8
4.240	-	3.870	0.0680	96.6	3.8
3.870	-	3.590	0.1090	97.2	3.8
3.590	-	3.350	0.1790	97.7	3.8
3.350	-	3.160	0.2860	98.1	3.8
3.160	-	3.000	0.4530	97.8	3.8