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

Data quality metrics extracted from 3n77.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": "86ec655921110b9e9f491570a681c91c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.498,
    "b": 66.268,
    "c": 50.836,
    "alpha": 90.00,
    "beta": 113.87,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,1.860],
    "number_observations_unique": 22053,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 14.200
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 3.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.93,1.86],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 79.40
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.93],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 95.20
        },
        {
          "type": "Redundancy",
          "value": 2.50
        }
      ]
    },
    {
      "resolution_limits": [2.09,2.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.09],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.21],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.34],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.52],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [3.18,2.78],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [4.01,3.18],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [40.00,4.01],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.000
High resolution limit [Å]	1.860	4.010	1.930
R(merge)	0.0670	0.0630	0.1650
Completeness [%]	97.2	98.6	95.2
Multiplicity	3.2	3.4	2.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.000	-	4.010	0.0630	98.6	3.4
4.010	-	3.180	0.0650	99.8	3.5
3.180	-	2.780	0.0550	99.9	3.5
2.780	-	2.520	0.0610	100.0	3.5
2.520	-	2.340	0.0730	99.9	3.5
2.340	-	2.210	0.0930	99.9	3.4
2.210	-	2.090	0.1080	99.8	3.3
2.090	-	2.000	0.1360	99.2	3.0
2.000	-	1.930	0.1650	95.2	2.5
1.930	-	1.860	0.2110	79.4	2.0