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

Data quality metrics extracted from 5c4f.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": "ffb257622338cf5dad4df55d0681b4a4",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 52.55,
    "b": 149.32,
    "c": 79.47,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.74,1.410],
    "number_observations": 262237,
    "number_observations_unique": 58865,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 20.600
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 4.420
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.460,1.410],
      "number_observations": 15959,
      "number_observations_unique": 4915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 82.000
        },
        {
          "type": "Redundancy",
          "value": 3.230
        }
      ]
    },
    {
      "resolution_limits": [1.520,1.460],
      "number_observations": 21567,
      "number_observations_unique": 5945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.610
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.520],
      "number_observations": 22885,
      "number_observations_unique": 6021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.790
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.590],
      "number_observations": 23920,
      "number_observations_unique": 5961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.670],
      "number_observations": 25973,
      "number_observations_unique": 5966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 7.800
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.320
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.780],
      "number_observations": 28745,
      "number_observations_unique": 5999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 11.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.740
        }
      ]
    },
    {
      "resolution_limits": [2.110,1.910],
      "number_observations": 29830,
      "number_observations_unique": 6051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.880
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.110],
      "number_observations": 30720,
      "number_observations_unique": 6052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 24.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.050
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.410],
      "number_observations": 31160,
      "number_observations_unique": 5969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 37.100
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 5.190
        }
      ]
    },
    {
      "resolution_limits": [19.770,3.030],
      "number_observations": 31478,
      "number_observations_unique": 5986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 63.700
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 5.180
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	74.740	19.770	1.520
High resolution limit [Å]	1.410	3.030	1.460
R(merge)	0.0360	0.0170	0.2730
Completeness [%]	97.2	94.7	99.8
Multiplicity	4.4	5.2	3.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
19.770	-	3.030	0.0170	94.7	5.2
3.030	-	2.410	0.0290	97.7	5.2
2.410	-	2.110	0.0440	99.6	6.1
2.110	-	1.910	0.0570	99.9	4.9
1.910	-	1.780	0.0930	99.7	4.7
1.780	-	1.670	0.1470	99.3	4.3
1.670	-	1.590	0.1910	99.4	4.0
1.590	-	1.520	0.2330	99.8	3.8
1.520	-	1.460	0.2730	99.8	3.6
1.460	-	1.410	0.3280	82.0	3.2